(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide

C22H23ClF6N8O — CID 178109639

About (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide

(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (PubChem CID 178109639) has the molecular formula C22H23ClF6N8O and a molecular weight of 564.92 g/mol. Its IUPAC name is (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
• PubChem CID: 178109639
• Molecular Formula: C22H23ClF6N8O
• Molecular Weight: 564.92 g/mol
• Exact Mass: 564.16
• IUPAC Name: (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](CC(F)(F)F)C(=O)Nc1ccc(N2CCC[C@@H](C)C2)cc1-c1nn[nH]n1
• InChI: InChI=1S/C22H23ClF6N8O/c1-11-4-3-7-36(10-11)13-5-6-15(14(8-13)19-31-34-35-32-19)30-20(38)16(9-21(24,25)26)37-12(2)17(23)18(33-37)22(27,28)29/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,(H,30,38)(H,31,32,34,35)/t11-,16+/m1/s1
• InChIKey: MFPBPTPAWWIAKT-BZNIZROVSA-N
• XLogP: 5.41
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.92
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?

The IUPAC name of (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (CID 178109639) is (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide.

What is the SMILES notation for (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?

The canonical SMILES for (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide is Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](CC(F)(F)F)C(=O)Nc1ccc(N2CCC[C@@H](C)C2)cc1-c1nn[nH]n1.

What is the InChIKey of (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?

The InChIKey is MFPBPTPAWWIAKT-BZNIZROVSA-N. The full InChI is InChI=1S/C22H23ClF6N8O/c1-11-4-3-7-36(10-11)13-5-6-15(14(8-13)19-31-34-35-32-19)30-20(38)16(9-21(24,25)26)37-12(2)17(23)18(33-37)22(27,28)29/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,(H,30,38)(H,31,32,34,35)/t11-,16+/m1/s1.

What are the key properties of (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?

(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide has a molecular weight of 564.92 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4,4,4-trifluoro-N-[4-[(3R)-3-methylpiperidin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 178109639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).