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

C29H30ClF6N3O3 — CID 86631371

IUPACN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)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(Cl)cc3)C2)CC1
InChIInChI=1S/C29H30ClF6N3O3/c1-17(40)38-10-7-19(8-11-38)27(42)39-12-9-25(24(16-39)18-3-5-23(30)6-4-18)37(2)26(41)20-13-21(28(31,32)33)15-22(14-20)29(34,35)36/h3-6,13-15,19,24-25H,7-12,16H2,1-2H3/t24-,25+/m0/s1
InChIKeyYZMBHEPOKWWADC-LOSJGSFVSA-N
MW618.02 g/mol
LogP6.09
Rot. Bonds4

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

N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 86631371) has the molecular formula C29H30ClF6N3O3 and a molecular weight of 618.02 g/mol. Its IUPAC name is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID86631371
Molecular FormulaC29H30ClF6N3O3
Molecular Weight618.02 g/mol
Exact Mass617.19
IUPAC NameN-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)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(Cl)cc3)C2)CC1
InChIInChI=1S/C29H30ClF6N3O3/c1-17(40)38-10-7-19(8-11-38)27(42)39-12-9-25(24(16-39)18-3-5-23(30)6-4-18)37(2)26(41)20-13-21(28(31,32)33)15-22(14-20)29(34,35)36/h3-6,13-15,19,24-25H,7-12,16H2,1-2H3/t24-,25+/m0/s1
InChIKeyYZMBHEPOKWWADC-LOSJGSFVSA-N
XLogP6.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.02
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628001
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-[1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 68931769
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-[(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)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631339
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-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide
CID 68930191

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 86631371) is N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)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-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)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(Cl)cc3)C2)CC1.
What is the InChIKey of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is YZMBHEPOKWWADC-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H30ClF6N3O3/c1-17(40)38-10-7-19(8-11-38)27(42)39-12-9-25(24(16-39)18-3-5-23(30)6-4-18)37(2)26(41)20-13-21(28(31,32)33)15-22(14-20)29(34,35)36/h3-6,13-15,19,24-25H,7-12,16H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 618.02 g/mol, XLogP of 6.09, 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-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 86631371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).