N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide

C31H33F2N3O2 — CID 69318043

IUPACN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide
SMILESCCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc3cccc(C)c3nc2C)c1
InChIInChI=1S/C31H33F2N3O2/c1-4-21-8-6-9-22(11-21)17-36(18-29(37)28(34)14-23-12-25(32)16-26(33)13-23)31(38)27-15-24-10-5-7-19(2)30(24)35-20(27)3/h5-13,15-16,28-29,37H,4,14,17-18,34H2,1-3H3/t28-,29+/m0/s1
InChIKeyLESCMZATGGWYJB-URLMMPGGSA-N
MW517.62 g/mol
LogP5.27
Rot. Bonds9

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide (PubChem CID 69318043) has the molecular formula C31H33F2N3O2 and a molecular weight of 517.62 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide
PubChem CID69318043
Molecular FormulaC31H33F2N3O2
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide
SMILESCCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc3cccc(C)c3nc2C)c1
InChIInChI=1S/C31H33F2N3O2/c1-4-21-8-6-9-22(11-21)17-36(18-29(37)28(34)14-23-12-25(32)16-26(33)13-23)31(38)27-15-24-10-5-7-19(2)30(24)35-20(27)3/h5-13,15-16,28-29,37H,4,14,17-18,34H2,1-3H3/t28-,29+/m0/s1
InChIKeyLESCMZATGGWYJB-URLMMPGGSA-N
XLogP5.27
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide?
The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide (CID 69318043) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc3cccc(C)c3nc2C)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide?
The InChIKey is LESCMZATGGWYJB-URLMMPGGSA-N. The full InChI is InChI=1S/C31H33F2N3O2/c1-4-21-8-6-9-22(11-21)17-36(18-29(37)28(34)14-23-12-25(32)16-26(33)13-23)31(38)27-15-24-10-5-7-19(2)30(24)35-20(27)3/h5-13,15-16,28-29,37H,4,14,17-18,34H2,1-3H3/t28-,29+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide?
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,8-dimethylquinoline-3-carboxamide is sourced from PubChem (CID 69318043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).