N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C30H32F7N3O3 — CID 86631355

IUPACN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(C)c(F)c3)C2)CC1
InChIInChI=1S/C30H32F7N3O3/c1-17-4-5-20(14-25(17)31)24-16-40(28(43)19-6-9-39(10-7-19)18(2)41)11-8-26(24)38(3)27(42)21-12-22(29(32,33)34)15-23(13-21)30(35,36)37/h4-5,12-15,19,24,26H,6-11,16H2,1-3H3/t24-,26+/m0/s1
InChIKeyKOQCGQPEWVSHLJ-AZGAKELHSA-N
MW615.59 g/mol
LogP5.89
Rot. Bonds4

About N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 86631355) has the molecular formula C30H32F7N3O3 and a molecular weight of 615.59 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID86631355
Molecular FormulaC30H32F7N3O3
Molecular Weight615.59 g/mol
Exact Mass615.23
IUPAC NameN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(C)c(F)c3)C2)CC1
InChIInChI=1S/C30H32F7N3O3/c1-17-4-5-20(14-25(17)31)24-16-40(28(43)19-6-9-39(10-7-19)18(2)41)11-8-26(24)38(3)27(42)21-12-22(29(32,33)34)15-23(13-21)30(35,36)37/h4-5,12-15,19,24,26H,6-11,16H2,1-3H3/t24-,26+/m0/s1
InChIKeyKOQCGQPEWVSHLJ-AZGAKELHSA-N
XLogP5.89
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68934439
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-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631371
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-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
CID 87628133
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
N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628001
N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
CID 87628947
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-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 87627351
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 68931769

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of 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) is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(C)c(F)c3)C2)CC1.
What is the InChIKey of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is KOQCGQPEWVSHLJ-AZGAKELHSA-N. The full InChI is InChI=1S/C30H32F7N3O3/c1-17-4-5-20(14-25(17)31)24-16-40(28(43)19-6-9-39(10-7-19)18(2)41)11-8-26(24)38(3)27(42)21-12-22(29(32,33)34)15-23(13-21)30(35,36)37/h4-5,12-15,19,24,26H,6-11,16H2,1-3H3/t24-,26+/m0/s1.
What are the key properties of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 615.59 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 86631355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).