(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid

C22H19ClF6N2O3 — CID 87626763

IUPAC(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1ccc([C@@H]2CN(C(=O)O)CC[C@H]2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C22H19ClF6N2O3/c1-11-2-3-12(8-17(11)23)16-10-31(20(33)34)5-4-18(16)30-19(32)13-6-14(21(24,25)26)9-15(7-13)22(27,28)29/h2-3,6-9,16,18H,4-5,10H2,1H3,(H,30,32)(H,33,34)/t16-,18+/m0/s1
InChIKeyQHXYSSZFBFHJEB-FUHWJXTLSA-N
MW508.85 g/mol
LogP5.95
Rot. Bonds3

About (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid

(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid (PubChem CID 87626763) has the molecular formula C22H19ClF6N2O3 and a molecular weight of 508.85 g/mol. Its IUPAC name is (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid
PubChem CID87626763
Molecular FormulaC22H19ClF6N2O3
Molecular Weight508.85 g/mol
Exact Mass508.10
IUPAC Name(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1ccc([C@@H]2CN(C(=O)O)CC[C@H]2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C22H19ClF6N2O3/c1-11-2-3-12(8-17(11)23)16-10-31(20(33)34)5-4-18(16)30-19(32)13-6-14(21(24,25)26)9-15(7-13)22(27,28)29/h2-3,6-9,16,18H,4-5,10H2,1H3,(H,30,32)(H,33,34)/t16-,18+/m0/s1
InChIKeyQHXYSSZFBFHJEB-FUHWJXTLSA-N
XLogP5.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid
CID 87626821
4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
CID 68938402
(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid
CID 68936497
(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87628538
tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
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
tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 70999284
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
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410
tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 87317898
N-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 88988726

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid (CID 87626763) is (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid is Cc1ccc([C@@H]2CN(C(=O)O)CC[C@H]2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid?
The InChIKey is QHXYSSZFBFHJEB-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H19ClF6N2O3/c1-11-2-3-12(8-17(11)23)16-10-31(20(33)34)5-4-18(16)30-19(32)13-6-14(21(24,25)26)9-15(7-13)22(27,28)29/h2-3,6-9,16,18H,4-5,10H2,1H3,(H,30,32)(H,33,34)/t16-,18+/m0/s1.
What are the key properties of (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid?
(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid has a molecular weight of 508.85 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87626763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).