tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate

C25H28F4N4O4 — CID 137472540

About tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate

tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate (PubChem CID 137472540) has the molecular formula C25H28F4N4O4 and a molecular weight of 524.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate
• PubChem CID: 137472540
• Molecular Formula: C25H28F4N4O4
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.20
• IUPAC Name: tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)C1CCC1=CCc2ncc(-c3nnc(C(F)F)o3)cc2C1=O
• InChI: InChI=1S/C25H28F4N4O4/c1-24(2,3)37-23(35)31-18-5-4-10-25(28,29)16(18)8-6-13-7-9-17-15(19(13)34)11-14(12-30-17)21-32-33-22(36-21)20(26)27/h7,11-12,16,18,20H,4-6,8-10H2,1-3H3,(H,31,35)/t16?,18-/m0/s1
• InChIKey: KMSMOYUEQZCHOA-DAFXYXGESA-N
• XLogP: 5.84
• TPSA: 107.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate (CID 137472540) is tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)C1CCC1=CCc2ncc(-c3nnc(C(F)F)o3)cc2C1=O.

What is the InChIKey of tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate?

The InChIKey is KMSMOYUEQZCHOA-DAFXYXGESA-N. The full InChI is InChI=1S/C25H28F4N4O4/c1-24(2,3)37-23(35)31-18-5-4-10-25(28,29)16(18)8-6-13-7-9-17-15(19(13)34)11-14(12-30-17)21-32-33-22(36-21)20(26)27/h7,11-12,16,18,20H,4-6,8-10H2,1-3H3,(H,31,35)/t16?,18-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate?

tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate has a molecular weight of 524.52 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-8H-quinolin-6-yl]ethyl]-3,3-difluorocyclohexyl]carbamate is sourced from PubChem (CID 137472540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).