4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide

C33H37F2N3O3 — CID 68609462

IUPAC4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide
SMILESCCCCOc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)nc2ccccc12
InChIInChI=1S/C33H37F2N3O3/c1-3-5-13-41-32-19-30(37-28-12-7-6-11-27(28)32)33(40)38-29(17-24-15-25(34)18-26(35)16-24)31(39)21-36-20-23-10-8-9-22(4-2)14-23/h6-12,14-16,18-19,29,31,36,39H,3-5,13,17,20-21H2,1-2H3,(H,38,40)/t29-,31-/m0/s1
InChIKeyYUOWNHRXENXEIE-SMCANUKXSA-N
MW561.67 g/mol
LogP5.75
Rot. Bonds14

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

4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide (PubChem CID 68609462) has the molecular formula C33H37F2N3O3 and a molecular weight of 561.67 g/mol. Its IUPAC name is 4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide
PubChem CID68609462
Molecular FormulaC33H37F2N3O3
Molecular Weight561.67 g/mol
Exact Mass561.28
IUPAC Name4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide
SMILESCCCCOc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)nc2ccccc12
InChIInChI=1S/C33H37F2N3O3/c1-3-5-13-41-32-19-30(37-28-12-7-6-11-27(28)32)33(40)38-29(17-24-15-25(34)18-26(35)16-24)31(39)21-36-20-23-10-8-9-22(4-2)14-23/h6-12,14-16,18-19,29,31,36,39H,3-5,13,17,20-21H2,1-2H3,(H,38,40)/t29-,31-/m0/s1
InChIKeyYUOWNHRXENXEIE-SMCANUKXSA-N
XLogP5.75
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methylquinoline-2-carboxamide
CID 58966692
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-4-carboxamide
CID 21086970
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]-1,6-naphthyridine-2-carboxamide
CID 21086406
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
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]-3-phenylmethoxybenzamide
CID 68609672
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
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]thieno[2,3-b]quinoline-2-carboxamide
CID 21086972

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide?
The IUPAC name of 4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide (CID 68609462) is 4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for 4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for 4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide is CCCCOc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)nc2ccccc12.
What is the InChIKey of 4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide?
The InChIKey is YUOWNHRXENXEIE-SMCANUKXSA-N. The full InChI is InChI=1S/C33H37F2N3O3/c1-3-5-13-41-32-19-30(37-28-12-7-6-11-27(28)32)33(40)38-29(17-24-15-25(34)18-26(35)16-24)31(39)21-36-20-23-10-8-9-22(4-2)14-23/h6-12,14-16,18-19,29,31,36,39H,3-5,13,17,20-21H2,1-2H3,(H,38,40)/t29-,31-/m0/s1.
What are the key properties of 4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide?
4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide has a molecular weight of 561.67 g/mol, XLogP of 5.75, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 68609462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).