N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C25H26F3N7O3 — CID 58366620

About N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366620) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 58366620
• Molecular Formula: C25H26F3N7O3
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2NC[C@H](O)CO)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C25H26F3N7O3/c1-14-4-5-16(8-23(14)35-12-22(32-33-35)19-11-30-34(3)15(19)2)24(38)31-21-9-17(25(26,27)28)6-7-20(21)29-10-18(37)13-36/h4-9,11-12,18,29,36-37H,10,13H2,1-3H3,(H,31,38)/t18-/m0/s1
• InChIKey: BRBFQCVKPHFAES-SFHVURJKSA-N
• XLogP: 3.32
• TPSA: 130.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366620) is N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2NC[C@H](O)CO)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is BRBFQCVKPHFAES-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-14-4-5-16(8-23(14)35-12-22(32-33-35)19-11-30-34(3)15(19)2)24(38)31-21-9-17(25(26,27)28)6-7-20(21)29-10-18(37)13-36/h4-9,11-12,18,29,36-37H,10,13H2,1-3H3,(H,31,38)/t18-/m0/s1.

What are the key properties of N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 529.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-2,3-dihydroxypropyl]amino]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).