N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide

C27H24ClF3N6O3S — CID 167749307

About N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide

N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide (PubChem CID 167749307) has the molecular formula C27H24ClF3N6O3S and a molecular weight of 605.04 g/mol. Its IUPAC name is N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
• PubChem CID: 167749307
• Molecular Formula: C27H24ClF3N6O3S
• Molecular Weight: 605.04 g/mol
• Exact Mass: 604.13
• IUPAC Name: N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
• SMILES: O=C(Nc1ccc(-c2n[nH]c(Cc3ncc(C(F)(F)F)cc3Cl)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1
• InChI: InChI=1S/C27H24ClF3N6O3S/c28-22-13-20(27(29,30)31)15-32-23(22)14-24-34-25(36-35-24)18-4-6-21(7-5-18)33-26(38)19-3-1-2-17(12-19)16-37-8-10-41(39,40)11-9-37/h1-7,12-13,15H,8-11,14,16H2,(H,33,38)(H,34,35,36)
• InChIKey: FNBUUHJYJQLVAJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.04
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?

The IUPAC name of N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide (CID 167749307) is N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide.

What is the SMILES notation for N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?

The canonical SMILES for N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide is O=C(Nc1ccc(-c2n[nH]c(Cc3ncc(C(F)(F)F)cc3Cl)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1.

What is the InChIKey of N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?

The InChIKey is FNBUUHJYJQLVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O3S/c28-22-13-20(27(29,30)31)15-32-23(22)14-24-34-25(36-35-24)18-4-6-21(7-5-18)33-26(38)19-3-1-2-17(12-19)16-37-8-10-41(39,40)11-9-37/h1-7,12-13,15H,8-11,14,16H2,(H,33,38)(H,34,35,36).

What are the key properties of N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?

N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide has a molecular weight of 605.04 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 167749307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).