N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide

C27H29ClF3N7O2 — CID 154471068

About N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide

N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (PubChem CID 154471068) has the molecular formula C27H29ClF3N7O2 and a molecular weight of 576.02 g/mol. Its IUPAC name is N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
• PubChem CID: 154471068
• Molecular Formula: C27H29ClF3N7O2
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCOCC3)c(Cl)c(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1
• InChI: InChI=1S/C27H29ClF3N7O2/c1-16-4-5-18(11-24(16)38-15-23(34-35-38)21-13-32-36(3)17(21)2)26(39)33-20-10-19(14-37-6-8-40-9-7-37)25(28)22(12-20)27(29,30)31/h4-5,10-13,15,34-35H,6-9,14H2,1-3H3,(H,33,39)
• InChIKey: ZOSFBUVGVRQURA-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 86.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

The IUPAC name of N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (CID 154471068) is N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.

What is the SMILES notation for N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

The canonical SMILES for N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CCOCC3)c(Cl)c(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1.

What is the InChIKey of N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

The InChIKey is ZOSFBUVGVRQURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N7O2/c1-16-4-5-18(11-24(16)38-15-23(34-35-38)21-13-32-36(3)17(21)2)26(39)33-20-10-19(14-37-6-8-40-9-7-37)25(28)22(12-20)27(29,30)31/h4-5,10-13,15,34-35H,6-9,14H2,1-3H3,(H,33,39).

What are the key properties of N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide has a molecular weight of 576.02 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is sourced from PubChem (CID 154471068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).