4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide

C22H21ClF3N5O3 — CID 163263690

About 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide

4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (PubChem CID 163263690) has the molecular formula C22H21ClF3N5O3 and a molecular weight of 495.89 g/mol. Its IUPAC name is 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
• PubChem CID: 163263690
• Molecular Formula: C22H21ClF3N5O3
• Molecular Weight: 495.89 g/mol
• Exact Mass: 495.13
• IUPAC Name: 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
• SMILES: O=C(N[C@@H]1CC[C@@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)NC1)c1cnc2ccccc2c1Cl
• InChI: InChI=1S/C22H21ClF3N5O3/c23-18-14-3-1-2-4-16(14)28-10-15(18)19(32)29-12-5-6-17(27-9-12)21-31-30-20(33-21)11-7-13(8-11)34-22(24,25)26/h1-4,10-13,17,27H,5-9H2,(H,29,32)/t11?,12-,13?,17+/m1/s1
• InChIKey: JWYRYTBVVMDQEO-KHOMISBKSA-N
• XLogP: 4.28
• TPSA: 102.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.89
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?

The IUPAC name of 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (CID 163263690) is 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.

What is the SMILES notation for 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?

The canonical SMILES for 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide is O=C(N[C@@H]1CC[C@@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)NC1)c1cnc2ccccc2c1Cl.

What is the InChIKey of 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?

The InChIKey is JWYRYTBVVMDQEO-KHOMISBKSA-N. The full InChI is InChI=1S/C22H21ClF3N5O3/c23-18-14-3-1-2-4-16(14)28-10-15(18)19(32)29-12-5-6-17(27-9-12)21-31-30-20(33-21)11-7-13(8-11)34-22(24,25)26/h1-4,10-13,17,27H,5-9H2,(H,29,32)/t11?,12-,13?,17+/m1/s1.

What are the key properties of 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?

4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide has a molecular weight of 495.89 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide is sourced from PubChem (CID 163263690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).