N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide

C31H33F2N3O3 — CID 70667211

IUPACN-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide
SMILESCc1cc2c(cc1NCc1ccc(F)cc1)c(=O)c(C(=O)NCc1ccc(F)cc1)cn2[C@H](CO)C(C)(C)C
InChIInChI=1S/C31H33F2N3O3/c1-19-13-27-24(14-26(19)34-15-20-5-9-22(32)10-6-20)29(38)25(17-36(27)28(18-37)31(2,3)4)30(39)35-16-21-7-11-23(33)12-8-21/h5-14,17,28,34,37H,15-16,18H2,1-4H3,(H,35,39)/t28-/m1/s1
InChIKeyAKDIHAPHRKZDAI-MUUNZHRXSA-N
MW533.62 g/mol
LogP5.71
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide

N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide (PubChem CID 70667211) has the molecular formula C31H33F2N3O3 and a molecular weight of 533.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide
PubChem CID70667211
Molecular FormulaC31H33F2N3O3
Molecular Weight533.62 g/mol
Exact Mass533.25
IUPAC NameN-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide
SMILESCc1cc2c(cc1NCc1ccc(F)cc1)c(=O)c(C(=O)NCc1ccc(F)cc1)cn2[C@H](CO)C(C)(C)C
InChIInChI=1S/C31H33F2N3O3/c1-19-13-27-24(14-26(19)34-15-20-5-9-22(32)10-6-20)29(38)25(17-36(27)28(18-37)31(2,3)4)30(39)35-16-21-7-11-23(33)12-8-21/h5-14,17,28,34,37H,15-16,18H2,1-4H3,(H,35,39)/t28-/m1/s1
InChIKeyAKDIHAPHRKZDAI-MUUNZHRXSA-N
XLogP5.71
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide with MolForge

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Related Compounds

6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid
CID 58334812
6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58334838
N-benzyl-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 39850863
N-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574394
N-[(4-fluorophenyl)methyl]-3-methyl-4-(methylamino)benzamide
CID 63210456
N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(2,4,4-trimethylpentan-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67309787
2-[4-[(4-fluoro-2-methylanilino)methyl]phenyl]acetic acid
CID 103236050
N-[(4-fluorophenyl)methyl]-2-oxo-1H-quinoline-4-carboxamide
CID 3617215
2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 22422707
N-[(4-fluorophenyl)methyl]-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
CID 46834195
2-amino-4-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 62073634
N-[[4-(chloromethyl)phenyl]methyl]-5-fluoro-2-methylbenzamide
CID 107233293

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide (CID 70667211) is N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide is Cc1cc2c(cc1NCc1ccc(F)cc1)c(=O)c(C(=O)NCc1ccc(F)cc1)cn2[C@H](CO)C(C)(C)C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide?
The InChIKey is AKDIHAPHRKZDAI-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33F2N3O3/c1-19-13-27-24(14-26(19)34-15-20-5-9-22(32)10-6-20)29(38)25(17-36(27)28(18-37)31(2,3)4)30(39)35-16-21-7-11-23(33)12-8-21/h5-14,17,28,34,37H,15-16,18H2,1-4H3,(H,35,39)/t28-/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide?
N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide has a molecular weight of 533.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 70667211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).