N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C30H32ClF6N3O3 — CID 87628001

IUPACN-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)NC1CCC(C(=O)N2CCC(N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C30H32ClF6N3O3/c1-17(41)38-24-9-5-19(6-10-24)28(43)40-12-11-26(25(16-40)18-3-7-23(31)8-4-18)39(2)27(42)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37/h3-4,7-8,13-15,19,24-26H,5-6,9-12,16H2,1-2H3,(H,38,41)
InChIKeyYXPLXMWORPVWBU-UHFFFAOYSA-N
MW632.05 g/mol
LogP6.53
Rot. Bonds5

About N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87628001) has the molecular formula C30H32ClF6N3O3 and a molecular weight of 632.05 g/mol. Its IUPAC name is N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID87628001
Molecular FormulaC30H32ClF6N3O3
Molecular Weight632.05 g/mol
Exact Mass631.20
IUPAC NameN-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)NC1CCC(C(=O)N2CCC(N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C30H32ClF6N3O3/c1-17(41)38-24-9-5-19(6-10-24)28(43)40-12-11-26(25(16-40)18-3-7-23(31)8-4-18)39(2)27(42)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37/h3-4,7-8,13-15,19,24-26H,5-6,9-12,16H2,1-2H3,(H,38,41)
InChIKeyYXPLXMWORPVWBU-UHFFFAOYSA-N
XLogP6.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.05
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631371
N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide
CID 68935610
N-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631318
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631355
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631339
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 68931769
tert-butyl 4-[4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 87627477
N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
CID 87628133
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358
N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68937476
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68937477

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 87628001) is N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CC(=O)NC1CCC(C(=O)N2CCC(N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is YXPLXMWORPVWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF6N3O3/c1-17(41)38-24-9-5-19(6-10-24)28(43)40-12-11-26(25(16-40)18-3-7-23(31)8-4-18)39(2)27(42)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37/h3-4,7-8,13-15,19,24-26H,5-6,9-12,16H2,1-2H3,(H,38,41).
What are the key properties of N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 632.05 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87628001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).