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

C22H21ClF3N5O3 — CID 163263630

About 7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide

7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (PubChem CID 163263630) has the molecular formula C22H21ClF3N5O3 and a molecular weight of 495.89 g/mol. Its IUPAC name is 7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide
• PubChem CID: 163263630
• Molecular Formula: C22H21ClF3N5O3
• Molecular Weight: 495.89 g/mol
• Exact Mass: 495.13
• IUPAC Name: 7-chloro-N-[(3S,6R)-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)c1cnc2cc(Cl)ccc2c1
• InChI: InChI=1S/C22H21ClF3N5O3/c23-14-2-1-11-5-13(9-27-18(11)8-14)19(32)29-15-3-4-17(28-10-15)21-31-30-20(33-21)12-6-16(7-12)34-22(24,25)26/h1-2,5,8-9,12,15-17,28H,3-4,6-7,10H2,(H,29,32)/t12?,15-,16?,17+/m0/s1
• InChIKey: NRMOSBCTYKFULO-FPLFOGFYSA-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 7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?

The IUPAC name of 7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide (CID 163263630) is 7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide.

What is the SMILES notation for 7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?

The canonical SMILES for 7-chloro-N-[(3S,6R)-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)c1cnc2cc(Cl)ccc2c1.

What is the InChIKey of 7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?

The InChIKey is NRMOSBCTYKFULO-FPLFOGFYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O3/c23-14-2-1-11-5-13(9-27-18(11)8-14)19(32)29-15-3-4-17(28-10-15)21-31-30-20(33-21)12-6-16(7-12)34-22(24,25)26/h1-2,5,8-9,12,15-17,28H,3-4,6-7,10H2,(H,29,32)/t12?,15-,16?,17+/m0/s1.

What are the key properties of 7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide?

7-chloro-N-[(3S,6R)-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 7-chloro-N-[(3S,6R)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]quinoline-3-carboxamide is sourced from PubChem (CID 163263630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).