N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide

C30H31F2N3O3 — CID 58802710

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(=O)[nH]c3ccc(C)cc23)c1
InChIInChI=1S/C30H31F2N3O3/c1-3-19-5-4-6-20(10-19)16-33-17-28(36)27(13-21-11-22(31)14-23(32)12-21)35-30(38)25-15-29(37)34-26-8-7-18(2)9-24(25)26/h4-12,14-15,27-28,33,36H,3,13,16-17H2,1-2H3,(H,34,37)(H,35,38)/t27-,28+/m0/s1
InChIKeyPEZSXDGMUCRDCQ-WUFINQPMSA-N
MW519.59 g/mol
LogP4.17
Rot. Bonds10

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 58802710) has the molecular formula C30H31F2N3O3 and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
PubChem CID58802710
Molecular FormulaC30H31F2N3O3
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(=O)[nH]c3ccc(C)cc23)c1
InChIInChI=1S/C30H31F2N3O3/c1-3-19-5-4-6-20(10-19)16-33-17-28(36)27(13-21-11-22(31)14-23(32)12-21)35-30(38)25-15-29(37)34-26-8-7-18(2)9-24(25)26/h4-12,14-15,27-28,33,36H,3,13,16-17H2,1-2H3,(H,34,37)(H,35,38)/t27-,28+/m0/s1
InChIKeyPEZSXDGMUCRDCQ-WUFINQPMSA-N
XLogP4.17
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide
CID 58966692
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 10300335
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methoxythiophene-3-carboxamide
CID 57451631
5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide
CID 58802380
7-acetamido-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methylquinoline-5-carboxamide
CID 68607833
6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide
CID 57487703
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide
CID 57483633

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide (CID 58802710) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(=O)[nH]c3ccc(C)cc23)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is PEZSXDGMUCRDCQ-WUFINQPMSA-N. The full InChI is InChI=1S/C30H31F2N3O3/c1-3-19-5-4-6-20(10-19)16-33-17-28(36)27(13-21-11-22(31)14-23(32)12-21)35-30(38)25-15-29(37)34-26-8-7-18(2)9-24(25)26/h4-12,14-15,27-28,33,36H,3,13,16-17H2,1-2H3,(H,34,37)(H,35,38)/t27-,28+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 519.59 g/mol, XLogP of 4.17, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 58802710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).