(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

C36H33F4N3O3 — CID 166907883

IUPAC(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2ccc(O)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C36H33F4N3O3/c1-21-7-6-11-29(37)32(21)35(46)43-30-12-5-2-8-23(30)19-27(34(45)42-26-17-18-31(44)28(20-26)36(38,39)40)33(43)22-13-15-25(16-14-22)41-24-9-3-4-10-24/h2,5-8,11-18,20,24,27,33,41,44H,3-4,9-10,19H2,1H3,(H,42,45)/t27-,33?/m0/s1
InChIKeyDGKHDHSYVHKRSR-GFDSEFBSSA-N
MW631.67 g/mol
LogP8.41
Rot. Bonds6

About (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide

(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 166907883) has the molecular formula C36H33F4N3O3 and a molecular weight of 631.67 g/mol. Its IUPAC name is (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID166907883
Molecular FormulaC36H33F4N3O3
Molecular Weight631.67 g/mol
Exact Mass631.25
IUPAC Name(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2ccc(O)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C36H33F4N3O3/c1-21-7-6-11-29(37)32(21)35(46)43-30-12-5-2-8-23(30)19-27(34(45)42-26-17-18-31(44)28(20-26)36(38,39)40)33(43)22-13-15-25(16-14-22)41-24-9-3-4-10-24/h2,5-8,11-18,20,24,27,33,41,44H,3-4,9-10,19H2,1H3,(H,42,45)/t27-,33?/m0/s1
InChIKeyDGKHDHSYVHKRSR-GFDSEFBSSA-N
XLogP8.41
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.67
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 166907883) is (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is Cc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2ccc(O)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is DGKHDHSYVHKRSR-GFDSEFBSSA-N. The full InChI is InChI=1S/C36H33F4N3O3/c1-21-7-6-11-29(37)32(21)35(46)43-30-12-5-2-8-23(30)19-27(34(45)42-26-17-18-31(44)28(20-26)36(38,39)40)33(43)22-13-15-25(16-14-22)41-24-9-3-4-10-24/h2,5-8,11-18,20,24,27,33,41,44H,3-4,9-10,19H2,1H3,(H,42,45)/t27-,33?/m0/s1.
What are the key properties of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 631.67 g/mol, XLogP of 8.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 166907883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).