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

C21H19BrClF3N2O3 — CID 68930953

IUPAC(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1cc([C@@H]2CN(C(=O)O)CC[C@H]2NC(=O)c2cc(Br)cc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C21H19BrClF3N2O3/c1-11-6-12(2-3-17(11)23)16-10-28(20(30)31)5-4-18(16)27-19(29)13-7-14(21(24,25)26)9-15(22)8-13/h2-3,6-9,16,18H,4-5,10H2,1H3,(H,27,29)(H,30,31)/t16-,18+/m0/s1
InChIKeyGCQLLALPAVFLGP-FUHWJXTLSA-N
MW519.75 g/mol
LogP5.70
Rot. Bonds3

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

(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid (PubChem CID 68930953) has the molecular formula C21H19BrClF3N2O3 and a molecular weight of 519.75 g/mol. Its IUPAC name is (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid
PubChem CID68930953
Molecular FormulaC21H19BrClF3N2O3
Molecular Weight519.75 g/mol
Exact Mass518.02
IUPAC Name(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1cc([C@@H]2CN(C(=O)O)CC[C@H]2NC(=O)c2cc(Br)cc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C21H19BrClF3N2O3/c1-11-6-12(2-3-17(11)23)16-10-28(20(30)31)5-4-18(16)27-19(29)13-7-14(21(24,25)26)9-15(22)8-13/h2-3,6-9,16,18H,4-5,10H2,1H3,(H,27,29)(H,30,31)/t16-,18+/m0/s1
InChIKeyGCQLLALPAVFLGP-FUHWJXTLSA-N
XLogP5.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

N-[(3-bromophenyl)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)methyl]-2-chloro-3-(trifluoromethyl)benzamide
CID 46852465
1-(4-chlorobenzoyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 16292925
N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide
CID 21220195
3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]-4-piperidyl]methylcarbamoyl]-2-methyl-propyl]benzamide
CID 508776
3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]-4-piperidyl]methylamino]-2-oxo-ethyl]-4-fluoro-benzamide
CID 508823
5-bromo-2-chloro-N-((1-(2-fluorobenzoyl)piperidin-4-yl)methyl)benzamide
CID 49693359
2-[[1-[3,5-Bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 17878012
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
CID 18391059
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 18391060
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide
CID 18391084
[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]carbamic acid
CID 18391086
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide
CID 18391088

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid (CID 68930953) is (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid is Cc1cc([C@@H]2CN(C(=O)O)CC[C@H]2NC(=O)c2cc(Br)cc(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid?
The InChIKey is GCQLLALPAVFLGP-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H19BrClF3N2O3/c1-11-6-12(2-3-17(11)23)16-10-28(20(30)31)5-4-18(16)27-19(29)13-7-14(21(24,25)26)9-15(22)8-13/h2-3,6-9,16,18H,4-5,10H2,1H3,(H,27,29)(H,30,31)/t16-,18+/m0/s1.
What are the key properties of (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid?
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid has a molecular weight of 519.75 g/mol, XLogP of 5.70, 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-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chloro-3-methylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68930953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).