[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate

C32H25F6N3O4 — CID 57060673

IUPAC[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate
SMILESO=CNc1ccc(C[C@@H]2C[C@@H](OC(=O)c3ccnc4ccccc34)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H25F6N3O4/c33-31(34,35)21-14-20(15-22(16-21)32(36,37)38)29(43)41-12-10-25(17-24(41)13-19-5-7-23(8-6-19)40-18-42)45-30(44)27-9-11-39-28-4-2-1-3-26(27)28/h1-9,11,14-16,18,24-25H,10,12-13,17H2,(H,40,42)/t24-,25+/m1/s1
InChIKeyJSDLWFNETUHFBO-RPBOFIJWSA-N
MW629.56 g/mol
LogP6.91
Rot. Bonds7

About [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate

[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate (PubChem CID 57060673) has the molecular formula C32H25F6N3O4 and a molecular weight of 629.56 g/mol. Its IUPAC name is [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate
PubChem CID57060673
Molecular FormulaC32H25F6N3O4
Molecular Weight629.56 g/mol
Exact Mass629.17
IUPAC Name[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate
SMILESO=CNc1ccc(C[C@@H]2C[C@@H](OC(=O)c3ccnc4ccccc34)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H25F6N3O4/c33-31(34,35)21-14-20(15-22(16-21)32(36,37)38)29(43)41-12-10-25(17-24(41)13-19-5-7-23(8-6-19)40-18-42)45-30(44)27-9-11-39-28-4-2-1-3-26(27)28/h1-9,11,14-16,18,24-25H,10,12-13,17H2,(H,40,42)/t24-,25+/m1/s1
InChIKeyJSDLWFNETUHFBO-RPBOFIJWSA-N
XLogP6.91
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate?
The IUPAC name of [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate (CID 57060673) is [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate.
What is the SMILES notation for [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate?
The canonical SMILES for [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate is O=CNc1ccc(C[C@@H]2C[C@@H](OC(=O)c3ccnc4ccccc34)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate?
The InChIKey is JSDLWFNETUHFBO-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H25F6N3O4/c33-31(34,35)21-14-20(15-22(16-21)32(36,37)38)29(43)41-12-10-25(17-24(41)13-19-5-7-23(8-6-19)40-18-42)45-30(44)27-9-11-39-28-4-2-1-3-26(27)28/h1-9,11,14-16,18,24-25H,10,12-13,17H2,(H,40,42)/t24-,25+/m1/s1.
What are the key properties of [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate?
[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate has a molecular weight of 629.56 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-formamidophenyl)methyl]piperidin-4-yl] quinoline-4-carboxylate is sourced from PubChem (CID 57060673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).