(3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid

C20H17Cl2F3N2O3 — CID 68933792

IUPAC(3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17Cl2F3N2O3/c21-15-6-3-12(9-16(15)22)14-10-27(19(29)30)8-7-17(14)26-18(28)11-1-4-13(5-2-11)20(23,24)25/h1-6,9,14,17H,7-8,10H2,(H,26,28)(H,29,30)/t14-,17+/m0/s1
InChIKeyXRTYFCXJMUWBIK-WMLDXEAASA-N
MW461.27 g/mol
LogP5.28
Rot. Bonds3

About (3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid

(3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid (PubChem CID 68933792) has the molecular formula C20H17Cl2F3N2O3 and a molecular weight of 461.27 g/mol. Its IUPAC name is (3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid
PubChem CID68933792
Molecular FormulaC20H17Cl2F3N2O3
Molecular Weight461.27 g/mol
Exact Mass460.06
IUPAC Name(3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17Cl2F3N2O3/c21-15-6-3-12(9-16(15)22)14-10-27(19(29)30)8-7-17(14)26-18(28)11-1-4-13(5-2-11)20(23,24)25/h1-6,9,14,17H,7-8,10H2,(H,26,28)(H,29,30)/t14-,17+/m0/s1
InChIKeyXRTYFCXJMUWBIK-WMLDXEAASA-N
XLogP5.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.27
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

Saredutant
CID 104974
2,3-Dichloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-benzamide
CID 73442861
3,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 2807080
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 9850582
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358731
ZM-274773
CID 9871234
N-((1S)-3-(4-(2-(3,4-dichlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590586
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-4-(trifluoromethyl)benzamide
CID 11589093
4-[(3,4-Dichloro-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 11796211
N-{1-[4-(3,4-Dichloro-benzyl)-piperidin-1-ylmethyl]-2-methyl-propyl}-4-methyl-benzamide
CID 22257689
N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide
CID 22405734
N-[4-[4-(2-Acetylamino-ethyl)-piperidin-1-yl]-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide
CID 22405753

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid (CID 68933792) is (3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid is O=C(N[C@@H]1CCN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is XRTYFCXJMUWBIK-WMLDXEAASA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O3/c21-15-6-3-12(9-16(15)22)14-10-27(19(29)30)8-7-17(14)26-18(28)11-1-4-13(5-2-11)20(23,24)25/h1-6,9,14,17H,7-8,10H2,(H,26,28)(H,29,30)/t14-,17+/m0/s1.
What are the key properties of (3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid?
(3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 461.27 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68933792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).