(2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide

C21H21ClF3N5O — CID 100850691

About (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide

(2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide (PubChem CID 100850691) has the molecular formula C21H21ClF3N5O and a molecular weight of 451.88 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide
• PubChem CID: 100850691
• Molecular Formula: C21H21ClF3N5O
• Molecular Weight: 451.88 g/mol
• Exact Mass: 451.14
• IUPAC Name: (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide
• SMILES: C[C@@H](C(=O)Nc1cccc(Cl)c1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1
• InChI: InChI=1S/C21H21ClF3N5O/c1-13(20(31)26-17-6-2-5-16(22)10-17)29-9-3-4-14(11-29)19-28-27-18-8-7-15(12-30(18)19)21(23,24)25/h2,5-8,10,12-14H,3-4,9,11H2,1H3,(H,26,31)/t13-,14+/m0/s1
• InChIKey: MXEARARUYSRHEG-UONOGXRCSA-N
• XLogP: 4.61
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.88
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide?

The IUPAC name of (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide (CID 100850691) is (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide.

What is the SMILES notation for (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide?

The canonical SMILES for (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide is C[C@@H](C(=O)Nc1cccc(Cl)c1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1.

What is the InChIKey of (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide?

The InChIKey is MXEARARUYSRHEG-UONOGXRCSA-N. The full InChI is InChI=1S/C21H21ClF3N5O/c1-13(20(31)26-17-6-2-5-16(22)10-17)29-9-3-4-14(11-29)19-28-27-18-8-7-15(12-30(18)19)21(23,24)25/h2,5-8,10,12-14H,3-4,9,11H2,1H3,(H,26,31)/t13-,14+/m0/s1.

What are the key properties of (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide?

(2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide has a molecular weight of 451.88 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-chlorophenyl)-2-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]propanamide is sourced from PubChem (CID 100850691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).