N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C29H25Cl2F6N3O4S — CID 87627340

IUPACN-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C29H25Cl2F6N3O4S/c1-16(41)38-21-4-6-22(7-5-21)45(43,44)40-10-9-26(23(15-40)17-3-8-24(30)25(31)13-17)39(2)27(42)18-11-19(28(32,33)34)14-20(12-18)29(35,36)37/h3-8,11-14,23,26H,9-10,15H2,1-2H3,(H,38,41)/t23-,26+/m0/s1
InChIKeyGOOBPYVDRWOCPT-JYFHCDHNSA-N
MW696.50 g/mol
LogP7.31
Rot. Bonds6

About N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87627340) has the molecular formula C29H25Cl2F6N3O4S and a molecular weight of 696.50 g/mol. Its IUPAC name is N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID87627340
Molecular FormulaC29H25Cl2F6N3O4S
Molecular Weight696.50 g/mol
Exact Mass695.08
IUPAC NameN-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C29H25Cl2F6N3O4S/c1-16(41)38-21-4-6-22(7-5-21)45(43,44)40-10-9-26(23(15-40)17-3-8-24(30)25(31)13-17)39(2)27(42)18-11-19(28(32,33)34)14-20(12-18)29(35,36)37/h3-8,11-14,23,26H,9-10,15H2,1-2H3,(H,38,41)/t23-,26+/m0/s1
InChIKeyGOOBPYVDRWOCPT-JYFHCDHNSA-N
XLogP7.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.50
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(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-[(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)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631339
tert-butyl (3S,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91423345
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410
tert-butyl 4-[4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 87627477
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-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 87629571
N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631302
N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 87627369
N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629136
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[2-(piperidin-4-ylamino)acetyl]piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
CID 86631392
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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 87627340) is N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is GOOBPYVDRWOCPT-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H25Cl2F6N3O4S/c1-16(41)38-21-4-6-22(7-5-21)45(43,44)40-10-9-26(23(15-40)17-3-8-24(30)25(31)13-17)39(2)27(42)18-11-19(28(32,33)34)14-20(12-18)29(35,36)37/h3-8,11-14,23,26H,9-10,15H2,1-2H3,(H,38,41)/t23-,26+/m0/s1.
What are the key properties of N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 696.50 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-(4-acetamidophenyl)sulfonyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87627340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).