N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide

C27H30F3N7O2S — CID 154470966

About N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide

N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide (PubChem CID 154470966) has the molecular formula C27H30F3N7O2S and a molecular weight of 573.65 g/mol. Its IUPAC name is N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide
• PubChem CID: 154470966
• Molecular Formula: C27H30F3N7O2S
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.21
• IUPAC Name: N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide
• SMILES: CNc1ncc(C2=CN(c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN5CCCC5)c4OC)ccc3C)NN2)s1
• InChI: InChI=1S/C27H30F3N7O2S/c1-16-6-7-17(11-22(16)37-15-21(34-35-37)23-13-32-26(31-2)40-23)25(38)33-20-12-19(27(28,29)30)10-18(24(20)39-3)14-36-8-4-5-9-36/h6-7,10-13,15,34-35H,4-5,8-9,14H2,1-3H3,(H,31,32)(H,33,38)
• InChIKey: GGWNQVDQIFDYPW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 93.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide?

The IUPAC name of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide (CID 154470966) is N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide.

What is the SMILES notation for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide?

The canonical SMILES for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide is CNc1ncc(C2=CN(c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN5CCCC5)c4OC)ccc3C)NN2)s1.

What is the InChIKey of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide?

The InChIKey is GGWNQVDQIFDYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2S/c1-16-6-7-17(11-22(16)37-15-21(34-35-37)23-13-32-26(31-2)40-23)25(38)33-20-12-19(27(28,29)30)10-18(24(20)39-3)14-36-8-4-5-9-36/h6-7,10-13,15,34-35H,4-5,8-9,14H2,1-3H3,(H,31,32)(H,33,38).

What are the key properties of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide?

N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide has a molecular weight of 573.65 g/mol, XLogP of 5.20, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[5-[2-(methylamino)-1,3-thiazol-5-yl]-1,2-dihydrotriazol-3-yl]benzamide is sourced from PubChem (CID 154470966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).