8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate

C41H32ClF6N5O7 — CID 157258485

IUPAC8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(F)(F)F)c1.O=C(Nc1ccc(C(F)(F)F)c(O)c1)c1c[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C24H22F3N3O4.C17H10ClF3N2O3/c1-34-23(33)20-8-4-5-11-30(20)14-9-10-19(17(12-14)24(25,26)27)29-22(32)16-13-28-18-7-3-2-6-15(18)21(16)31;18-12-3-1-2-9-14(12)22-7-10(15(9)25)16(26)23-8-4-5-11(13(24)6-8)17(19,20)21/h2-3,6-7,9-10,12-13,20H,4-5,8,11H2,1H3,(H,28,31)(H,29,32);1-7,24H,(H,22,25)(H,23,26)/t20-;/m0./s1
InChIKeyAXECVUPNCALNSX-BDQAORGHSA-N
MW856.18 g/mol
LogP8.49
Rot. Bonds6

About 8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate

8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate (PubChem CID 157258485) has the molecular formula C41H32ClF6N5O7 and a molecular weight of 856.18 g/mol. Its IUPAC name is 8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate
PubChem CID157258485
Molecular FormulaC41H32ClF6N5O7
Molecular Weight856.18 g/mol
Exact Mass855.19
IUPAC Name8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(F)(F)F)c1.O=C(Nc1ccc(C(F)(F)F)c(O)c1)c1c[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C24H22F3N3O4.C17H10ClF3N2O3/c1-34-23(33)20-8-4-5-11-30(20)14-9-10-19(17(12-14)24(25,26)27)29-22(32)16-13-28-18-7-3-2-6-15(18)21(16)31;18-12-3-1-2-9-14(12)22-7-10(15(9)25)16(26)23-8-4-5-11(13(24)6-8)17(19,20)21/h2-3,6-7,9-10,12-13,20H,4-5,8,11H2,1H3,(H,28,31)(H,29,32);1-7,24H,(H,22,25)(H,23,26)/t20-;/m0./s1
InChIKeyAXECVUPNCALNSX-BDQAORGHSA-N
XLogP8.49
TPSA173.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.18
LogP ≤ 58.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The IUPAC name of 8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate (CID 157258485) is 8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate.
What is the SMILES notation for 8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The canonical SMILES for 8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(F)(F)F)c1.O=C(Nc1ccc(C(F)(F)F)c(O)c1)c1c[nH]c2c(Cl)cccc2c1=O.
What is the InChIKey of 8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
The InChIKey is AXECVUPNCALNSX-BDQAORGHSA-N. The full InChI is InChI=1S/C24H22F3N3O4.C17H10ClF3N2O3/c1-34-23(33)20-8-4-5-11-30(20)14-9-10-19(17(12-14)24(25,26)27)29-22(32)16-13-28-18-7-3-2-6-15(18)21(16)31;18-12-3-1-2-9-14(12)22-7-10(15(9)25)16(26)23-8-4-5-11(13(24)6-8)17(19,20)21/h2-3,6-7,9-10,12-13,20H,4-5,8,11H2,1H3,(H,28,31)(H,29,32);1-7,24H,(H,22,25)(H,23,26)/t20-;/m0./s1.
What are the key properties of 8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate?
8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate has a molecular weight of 856.18 g/mol, XLogP of 8.49, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;methyl (2S)-1-[4-[(4-oxo-1H-quinoline-3-carbonyl)amino]-3-(trifluoromethyl)phenyl]piperidine-2-carboxylate is sourced from PubChem (CID 157258485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).