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

C38H34F7N3O3 — CID 155099047

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2ccc(C(F)(F)F)cc2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C38H34F7N3O3/c1-21-5-4-8-31(39)33(21)36(51)48-32-16-12-25(37(40,41)42)17-24(32)18-29(34(48)22-9-13-27(14-10-22)46-26-6-2-3-7-26)35(50)47-28-15-11-23(20-49)30(19-28)38(43,44)45/h4-5,8-17,19,26,29,34,46,49H,2-3,6-7,18,20H2,1H3,(H,47,50)/t29-,34-/m0/s1
InChIKeyYQKJMLGYEMQOMH-DODOAAEWSA-N
MW713.69 g/mol
LogP9.22
Rot. Bonds7

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

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099047) has the molecular formula C38H34F7N3O3 and a molecular weight of 713.69 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099047
Molecular FormulaC38H34F7N3O3
Molecular Weight713.69 g/mol
Exact Mass713.25
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2ccc(C(F)(F)F)cc2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C38H34F7N3O3/c1-21-5-4-8-31(39)33(21)36(51)48-32-16-12-25(37(40,41)42)17-24(32)18-29(34(48)22-9-13-27(14-10-22)46-26-6-2-3-7-26)35(50)47-28-15-11-23(20-49)30(19-28)38(43,44)45/h4-5,8-17,19,26,29,34,46,49H,2-3,6-7,18,20H2,1H3,(H,47,50)/t29-,34-/m0/s1
InChIKeyYQKJMLGYEMQOMH-DODOAAEWSA-N
XLogP9.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.69
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099047) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide is Cc1cccc(F)c1C(=O)N1c2ccc(C(F)(F)F)cc2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is YQKJMLGYEMQOMH-DODOAAEWSA-N. The full InChI is InChI=1S/C38H34F7N3O3/c1-21-5-4-8-31(39)33(21)36(51)48-32-16-12-25(37(40,41)42)17-24(32)18-29(34(48)22-9-13-27(14-10-22)46-26-6-2-3-7-26)35(50)47-28-15-11-23(20-49)30(19-28)38(43,44)45/h4-5,8-17,19,26,29,34,46,49H,2-3,6-7,18,20H2,1H3,(H,47,50)/t29-,34-/m0/s1.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 713.69 g/mol, XLogP of 9.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).