(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid

C22H18Cl2F6N2O3 — CID 87628538

IUPAC(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2F6N2O3/c1-31(19(33)12-6-13(21(25,26)27)9-14(7-12)22(28,29)30)18-4-5-32(20(34)35)10-15(18)11-2-3-16(23)17(24)8-11/h2-3,6-9,15,18H,4-5,10H2,1H3,(H,34,35)/t15-,18-/m0/s1
InChIKeyJBIHCXMYWTXWDU-YJBOKZPZSA-N
MW543.29 g/mol
LogP6.64
Rot. Bonds3

About (3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid

(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid (PubChem CID 87628538) has the molecular formula C22H18Cl2F6N2O3 and a molecular weight of 543.29 g/mol. Its IUPAC name is (3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
PubChem CID87628538
Molecular FormulaC22H18Cl2F6N2O3
Molecular Weight543.29 g/mol
Exact Mass542.06
IUPAC Name(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2F6N2O3/c1-31(19(33)12-6-13(21(25,26)27)9-14(7-12)22(28,29)30)18-4-5-32(20(34)35)10-15(18)11-2-3-16(23)17(24)8-11/h2-3,6-9,15,18H,4-5,10H2,1H3,(H,34,35)/t15-,18-/m0/s1
InChIKeyJBIHCXMYWTXWDU-YJBOKZPZSA-N
XLogP6.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.29
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91064698
tert-butyl (3S,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91423345
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
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358
N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629136
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid
CID 87627544
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87627490
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-benzofuran-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628356
N-[(3R,4R)-1-(4-benzylmorpholine-2-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87627644

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid (CID 87628538) is (3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid?
The InChIKey is JBIHCXMYWTXWDU-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H18Cl2F6N2O3/c1-31(19(33)12-6-13(21(25,26)27)9-14(7-12)22(28,29)30)18-4-5-32(20(34)35)10-15(18)11-2-3-16(23)17(24)8-11/h2-3,6-9,15,18H,4-5,10H2,1H3,(H,34,35)/t15-,18-/m0/s1.
What are the key properties of (3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid?
(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid has a molecular weight of 543.29 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87628538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).