N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide

C29H32ClF4N3O3 — CID 68935610

IUPACN-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide
SMILESCC(=O)NC1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)c(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C29H32ClF4N3O3/c1-17(38)35-22-10-5-19(6-11-22)28(40)37-14-13-26(23(16-37)18-3-8-21(31)9-4-18)36(2)27(39)20-7-12-25(30)24(15-20)29(32,33)34/h3-4,7-9,12,15,19,22-23,26H,5-6,10-11,13-14,16H2,1-2H3,(H,35,38)/t19?,22?,23-,26+/m0/s1
InChIKeyYAKQGXRARZQQOG-HNMUQIKWSA-N
MW582.04 g/mol
LogP5.65
Rot. Bonds5

About N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide

N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 68935610) has the molecular formula C29H32ClF4N3O3 and a molecular weight of 582.04 g/mol. Its IUPAC name is N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID68935610
Molecular FormulaC29H32ClF4N3O3
Molecular Weight582.04 g/mol
Exact Mass581.21
IUPAC NameN-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide
SMILESCC(=O)NC1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)c(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C29H32ClF4N3O3/c1-17(38)35-22-10-5-19(6-11-22)28(40)37-14-13-26(23(16-37)18-3-8-21(31)9-4-18)36(2)27(39)20-7-12-25(30)24(15-20)29(32,33)34/h3-4,7-9,12,15,19,22-23,26H,5-6,10-11,13-14,16H2,1-2H3,(H,35,38)/t19?,22?,23-,26+/m0/s1
InChIKeyYAKQGXRARZQQOG-HNMUQIKWSA-N
XLogP5.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.04
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(1-acetylpiperidine-4-carbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide
CID 68930191
N-[1-(4-acetamidocyclohexanecarbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628001
tert-butyl (3R,4R)-4-[[4-chloro-3-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 91488940
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 68931769
4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 44545657
4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 58009313
N-[1-(1-acetylpiperidine-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
CID 87628133
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate
CID 91390539
N-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712
4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 44545660
4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 67025679
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631371

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide (CID 68935610) is N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide is CC(=O)NC1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)c(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1.
What is the InChIKey of N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is YAKQGXRARZQQOG-HNMUQIKWSA-N. The full InChI is InChI=1S/C29H32ClF4N3O3/c1-17(38)35-22-10-5-19(6-11-22)28(40)37-14-13-26(23(16-37)18-3-8-21(31)9-4-18)36(2)27(39)20-7-12-25(30)24(15-20)29(32,33)34/h3-4,7-9,12,15,19,22-23,26H,5-6,10-11,13-14,16H2,1-2H3,(H,35,38)/t19?,22?,23-,26+/m0/s1.
What are the key properties of N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide?
N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 582.04 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-3-(4-fluorophenyl)piperidin-4-yl]-4-chloro-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68935610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).