N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide

C35H37F2N5O3 — CID 10232666

About N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide

N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide (PubChem CID 10232666) has the molecular formula C35H37F2N5O3 and a molecular weight of 613.71 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide
• PubChem CID: 10232666
• Molecular Formula: C35H37F2N5O3
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.29
• IUPAC Name: N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide
• SMILES: CCCCN1CCCc2c(-c3ncco3)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3nc4ccccc4[nH]3)cc21
• InChI: InChI=1S/C35H37F2N5O3/c1-2-3-13-42-14-6-7-26-27(35-38-12-15-45-35)19-23(20-31(26)42)34(44)41-30(18-22-16-24(36)21-25(37)17-22)32(43)10-11-33-39-28-8-4-5-9-29(28)40-33/h4-5,8-9,12,15-17,19-21,30,32,43H,2-3,6-7,10-11,13-14,18H2,1H3,(H,39,40)(H,41,44)
• InChIKey: JEMNNNQAPVQJSZ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 107.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide?

The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide (CID 10232666) is N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide.

What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide?

The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide is CCCCN1CCCc2c(-c3ncco3)cc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)CCc3nc4ccccc4[nH]3)cc21.

What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide?

The InChIKey is JEMNNNQAPVQJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N5O3/c1-2-3-13-42-14-6-7-26-27(35-38-12-15-45-35)19-23(20-31(26)42)34(44)41-30(18-22-16-24(36)21-25(37)17-22)32(43)10-11-33-39-28-8-4-5-9-29(28)40-33/h4-5,8-9,12,15-17,19-21,30,32,43H,2-3,6-7,10-11,13-14,18H2,1H3,(H,39,40)(H,41,44).

What are the key properties of N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide?

N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide has a molecular weight of 613.71 g/mol, XLogP of 6.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide is sourced from PubChem (CID 10232666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).