2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone

C94H119ClF6N10O6 — CID 158191038

IUPAC2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cn3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccc4ccccc34)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C33H40ClN3O2.C31H38F6N4O2.C30H41N3O2/c1-23(2)31-22-36(19-20-37(31)32(39)21-25-15-17-35(18-16-25)24(3)38)33(27-11-13-28(34)14-12-27)30-10-6-8-26-7-4-5-9-29(26)30;1-20(42)39-13-11-21(12-14-39)17-27(43)41-16-15-40(19-26(41)29(2,3)4)28(22-5-7-23(8-6-22)30(32,33)34)25-10-9-24(18-38-25)31(35,36)37;1-23(34)31-17-15-24(16-18-31)21-28(35)33-20-19-32(22-27(33)30(2,3)4)29(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h4-14,23,25,31,33H,15-22H2,1-3H3;5-10,18,21,26,28H,11-17,19H2,1-4H3;5-14,24,27,29H,15-22H2,1-4H3/t31-,33?;26-,28?;27-/m111/s1
InChIKeyFZTGHHZUDDTKOV-DJILRKOGSA-N
MW1634.49 g/mol
LogP17.80
Rot. Bonds16

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone (PubChem CID 158191038) has the molecular formula C94H119ClF6N10O6 and a molecular weight of 1634.49 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone
PubChem CID158191038
Molecular FormulaC94H119ClF6N10O6
Molecular Weight1634.49 g/mol
Exact Mass1632.89
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cn3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccc4ccccc34)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C33H40ClN3O2.C31H38F6N4O2.C30H41N3O2/c1-23(2)31-22-36(19-20-37(31)32(39)21-25-15-17-35(18-16-25)24(3)38)33(27-11-13-28(34)14-12-27)30-10-6-8-26-7-4-5-9-29(26)30;1-20(42)39-13-11-21(12-14-39)17-27(43)41-16-15-40(19-26(41)29(2,3)4)28(22-5-7-23(8-6-22)30(32,33)34)25-10-9-24(18-38-25)31(35,36)37;1-23(34)31-17-15-24(16-18-31)21-28(35)33-20-19-32(22-27(33)30(2,3)4)29(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h4-14,23,25,31,33H,15-22H2,1-3H3;5-10,18,21,26,28H,11-17,19H2,1-4H3;5-14,24,27,29H,15-22H2,1-4H3/t31-,33?;26-,28?;27-/m111/s1
InChIKeyFZTGHHZUDDTKOV-DJILRKOGSA-N
XLogP17.80
TPSA144.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001634.49
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(4-chlorophenyl)-[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]ethanone
CID 60009155
bis(2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone);4-[2-[(2S)-4-[(4-chlorophenyl)-pyridin-2-ylmethyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 157578920
(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)-4-propan-2-ylpiperidine;(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)-4-propan-2-ylpiperidine;4-tert-butyl-1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidine;1-[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one;(3,3-difluorocyclobutyl)-[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methanone;5-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine;2,2,2-trifluoroethyl 4-tert-butyl-4-(isocyanomethyl)piperidine-1-carboxylate
CID 157714146
2-(1-adamantyl)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]acetamide;2-(1-adamantyl)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]acetamide;2-(1-adamantyl)-N-[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide;2-(1-adamantyl)-N-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]acetamide;2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]acetamide;2-(1-adamantyl)-N-[2-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]acetamide
CID 158670281
[3-[5-(2-Tert-butyl-4-pyridinyl)-3-pyridinyl]-4-chlorophenyl]-(4-methylpiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-methylpiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]-(4-methylcyclohexyl)methanone;[3-chloro-4-[5-[2-(4,4-difluorocyclohexyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone
CID 158721479
CID 158921678
CID 158921678
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one;(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1S)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one;methane
CID 159285483
[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]methanone;[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[(1R,2S)-2-(3-methylphenyl)cyclopropyl]methanone;[(1R,2S)-2-(3-methylphenyl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;[(1R,2S)-2-(6-methyl-3-pyridinyl)cyclopropyl]-[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 159946785
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one;(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1S)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one
CID 161592927
(3R)-3-(5-chloro-2-pyridinyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]propanamide;(3R)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-2-ylbutanamide;(3S)-4-cyclopropyl-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-2-ylbutanamide;3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-2-ylpropanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide
CID 167676771
(E)-N-[(2S)-1-[4-[[3-[6-[(2S)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propyl]-2-pyridinyl]phenyl]methyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 147301999
(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-1-enyl]amino]propan-1-one
CID 151791095

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone (CID 158191038) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cn3)C[C@@H]2C(C)(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccc4ccccc34)C[C@@H]2C(C)C)CC1.CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)C[C@@H]2C(C)(C)C)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
The InChIKey is FZTGHHZUDDTKOV-DJILRKOGSA-N. The full InChI is InChI=1S/C33H40ClN3O2.C31H38F6N4O2.C30H41N3O2/c1-23(2)31-22-36(19-20-37(31)32(39)21-25-15-17-35(18-16-25)24(3)38)33(27-11-13-28(34)14-12-27)30-10-6-8-26-7-4-5-9-29(26)30;1-20(42)39-13-11-21(12-14-39)17-27(43)41-16-15-40(19-26(41)29(2,3)4)28(22-5-7-23(8-6-22)30(32,33)34)25-10-9-24(18-38-25)31(35,36)37;1-23(34)31-17-15-24(16-18-31)21-28(35)33-20-19-32(22-27(33)30(2,3)4)29(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h4-14,23,25,31,33H,15-22H2,1-3H3;5-10,18,21,26,28H,11-17,19H2,1-4H3;5-14,24,27,29H,15-22H2,1-4H3/t31-,33?;26-,28?;27-/m111/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone has a molecular weight of 1634.49 g/mol, XLogP of 17.80, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-tert-butylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[4-(trifluoromethyl)phenyl]-[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[(4-chlorophenyl)-naphthalen-1-ylmethyl]-2-propan-2-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 158191038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).