(3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid

C19H16Cl2F3N3O3 — CID 68929196

IUPAC(3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]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)cn1
InChIInChI=1S/C19H16Cl2F3N3O3/c20-13-3-1-10(7-14(13)21)12-9-27(18(29)30)6-5-15(12)26-17(28)16-4-2-11(8-25-16)19(22,23)24/h1-4,7-8,12,15H,5-6,9H2,(H,26,28)(H,29,30)/t12-,15+/m0/s1
InChIKeyXTFSVUXZRWQTDY-SWLSCSKDSA-N
MW462.26 g/mol
LogP4.67
Rot. Bonds3

About (3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid

(3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 68929196) has the molecular formula C19H16Cl2F3N3O3 and a molecular weight of 462.26 g/mol. Its IUPAC name is (3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID68929196
Molecular FormulaC19H16Cl2F3N3O3
Molecular Weight462.26 g/mol
Exact Mass461.05
IUPAC Name(3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]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)cn1
InChIInChI=1S/C19H16Cl2F3N3O3/c20-13-3-1-10(7-14(13)21)12-9-27(18(29)30)6-5-15(12)26-17(28)16-4-2-11(8-25-16)19(22,23)24/h1-4,7-8,12,15H,5-6,9H2,(H,26,28)(H,29,30)/t12-,15+/m0/s1
InChIKeyXTFSVUXZRWQTDY-SWLSCSKDSA-N
XLogP4.67
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 68929196) is (3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]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)cn1.
What is the InChIKey of (3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is XTFSVUXZRWQTDY-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3O3/c20-13-3-1-10(7-14(13)21)12-9-27(18(29)30)6-5-15(12)26-17(28)16-4-2-11(8-25-16)19(22,23)24/h1-4,7-8,12,15H,5-6,9H2,(H,26,28)(H,29,30)/t12-,15+/m0/s1.
What are the key properties of (3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?
(3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 462.26 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3,4-dichlorophenyl)-4-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68929196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).