3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C23H21Cl3F3N5O2S — CID 126357546

About 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126357546) has the molecular formula C23H21Cl3F3N5O2S and a molecular weight of 594.87 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126357546
• Molecular Formula: C23H21Cl3F3N5O2S
• Molecular Weight: 594.87 g/mol
• Exact Mass: 593.04
• IUPAC Name: 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C
• InChI: InChI=1S/C23H21Cl3F3N5O2S/c1-11(2)19(31-21(36)12-4-6-14(24)16(26)8-12)20-32-33-22(34(20)3)37-10-18(35)30-17-9-13(23(27,28)29)5-7-15(17)25/h4-9,11,19H,10H2,1-3H3,(H,30,35)(H,31,36)/t19-/m0/s1
• InChIKey: BERSONZXIRYILN-IBGZPJMESA-N
• XLogP: 6.65
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.87
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126357546) is 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C.

What is the InChIKey of 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is BERSONZXIRYILN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21Cl3F3N5O2S/c1-11(2)19(31-21(36)12-4-6-14(24)16(26)8-12)20-32-33-22(34(20)3)37-10-18(35)30-17-9-13(23(27,28)29)5-7-15(17)25/h4-9,11,19H,10H2,1-3H3,(H,30,35)(H,31,36)/t19-/m0/s1.

What are the key properties of 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 594.87 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126357546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).