N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide

C27H25F3N4O2S — CID 134303688

About N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide

N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide (PubChem CID 134303688) has the molecular formula C27H25F3N4O2S and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide
• PubChem CID: 134303688
• Molecular Formula: C27H25F3N4O2S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide
• SMILES: O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2ccccc2F)CC1)c1cccc2ncccc12
• InChI: InChI=1S/C27H25F3N4O2S/c28-20-7-1-2-9-23(20)36-17-10-13-34(14-11-17)22(25-24(26(29)30)33-16-37-25)15-32-27(35)19-5-3-8-21-18(19)6-4-12-31-21/h1-9,12,16-17,22,26H,10-11,13-15H2,(H,32,35)
• InChIKey: IOWQWGHPVVXWED-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide?

The IUPAC name of N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide (CID 134303688) is N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide.

What is the SMILES notation for N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide?

The canonical SMILES for N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2ccccc2F)CC1)c1cccc2ncccc12.

What is the InChIKey of N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide?

The InChIKey is IOWQWGHPVVXWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2S/c28-20-7-1-2-9-23(20)36-17-10-13-34(14-11-17)22(25-24(26(29)30)33-16-37-25)15-32-27(35)19-5-3-8-21-18(19)6-4-12-31-21/h1-9,12,16-17,22,26H,10-11,13-15H2,(H,32,35).

What are the key properties of N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide?

N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 134303688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).