4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide

C30H30ClF2N3O2 — CID 58966692

IUPAC4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide
SMILESCCc1cccc(CNC[C@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(Cl)c3cc(C)ccc3n2)c1
InChIInChI=1S/C30H30ClF2N3O2/c1-3-19-5-4-6-20(10-19)16-34-17-29(37)27(13-21-11-22(32)14-23(33)12-21)36-30(38)28-15-25(31)24-9-18(2)7-8-26(24)35-28/h4-12,14-15,27,29,34,37H,3,13,16-17H2,1-2H3,(H,36,38)/t27?,29-/m0/s1
InChIKeyBXGGENUZJOQFDL-ACEFPKFPSA-N
MW538.04 g/mol
LogP5.53
Rot. Bonds10

About 4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide

4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide (PubChem CID 58966692) has the molecular formula C30H30ClF2N3O2 and a molecular weight of 538.04 g/mol. Its IUPAC name is 4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide
PubChem CID58966692
Molecular FormulaC30H30ClF2N3O2
Molecular Weight538.04 g/mol
Exact Mass537.20
IUPAC Name4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide
SMILESCCc1cccc(CNC[C@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(Cl)c3cc(C)ccc3n2)c1
InChIInChI=1S/C30H30ClF2N3O2/c1-3-19-5-4-6-20(10-19)16-34-17-29(37)27(13-21-11-22(32)14-23(33)12-21)36-30(38)28-15-25(31)24-9-18(2)7-8-26(24)35-28/h4-12,14-15,27,29,34,37H,3,13,16-17H2,1-2H3,(H,36,38)/t27?,29-/m0/s1
InChIKeyBXGGENUZJOQFDL-ACEFPKFPSA-N
XLogP5.53
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.04
LogP ≤ 55.53
H-Bond Donors ≤ 53
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
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide
CID 68609462
6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 87514228
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]-1,6-naphthyridine-2-carboxamide
CID 21086406
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 21086517
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
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
8-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxo-1H-cinnoline-3-carboxamide
CID 21086001
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(propylsulfonylamino)-1,3-oxazole-4-carboxamide
CID 21086639

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide?
The IUPAC name of 4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide (CID 58966692) is 4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide is CCc1cccc(CNC[C@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(Cl)c3cc(C)ccc3n2)c1.
What is the InChIKey of 4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide?
The InChIKey is BXGGENUZJOQFDL-ACEFPKFPSA-N. The full InChI is InChI=1S/C30H30ClF2N3O2/c1-3-19-5-4-6-20(10-19)16-34-17-29(37)27(13-21-11-22(32)14-23(33)12-21)36-30(38)28-15-25(31)24-9-18(2)7-8-26(24)35-28/h4-12,14-15,27,29,34,37H,3,13,16-17H2,1-2H3,(H,36,38)/t27?,29-/m0/s1.
What are the key properties of 4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide?
4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide has a molecular weight of 538.04 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide is sourced from PubChem (CID 58966692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).