N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide

C31H25F3N6O2S — CID 10077343

About N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide

N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide (PubChem CID 10077343) has the molecular formula C31H25F3N6O2S and a molecular weight of 602.64 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide
• PubChem CID: 10077343
• Molecular Formula: C31H25F3N6O2S
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.17
• IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C31H25F3N6O2S/c1-19-4-11-25(15-26(19)39-30-40-27(18-43-30)22-3-2-14-35-17-22)37-28(41)21-7-5-20(6-8-21)16-36-29(42)38-24-12-9-23(10-13-24)31(32,33)34/h2-15,17-18H,16H2,1H3,(H,37,41)(H,39,40)(H2,36,38,42)
• InChIKey: WZTAMPUODNTKPD-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 108.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide?

The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide (CID 10077343) is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide.

What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide?

The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1Nc1nc(-c2cccnc2)cs1.

What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide?

The InChIKey is WZTAMPUODNTKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6O2S/c1-19-4-11-25(15-26(19)39-30-40-27(18-43-30)22-3-2-14-35-17-22)37-28(41)21-7-5-20(6-8-21)16-36-29(42)38-24-12-9-23(10-13-24)31(32,33)34/h2-15,17-18H,16H2,1H3,(H,37,41)(H,39,40)(H2,36,38,42).

What are the key properties of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide?

N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide has a molecular weight of 602.64 g/mol, XLogP of 7.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzamide is sourced from PubChem (CID 10077343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).