N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide

C21H17ClF9N5O4S — CID 110208774

About N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide (PubChem CID 110208774) has the molecular formula C21H17ClF9N5O4S and a molecular weight of 641.90 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide
• PubChem CID: 110208774
• Molecular Formula: C21H17ClF9N5O4S
• Molecular Weight: 641.90 g/mol
• Exact Mass: 641.05
• IUPAC Name: N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide
• SMILES: O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1cc(N2CCN(S(=O)(=O)C(F)(F)F)CC2)ccc1NC(=O)C(F)(F)F
• InChI: InChI=1S/C21H17ClF9N5O4S/c22-14-7-11(19(23,24)25)9-32-16(14)10-33-17(37)13-8-12(1-2-15(13)34-18(38)20(26,27)28)35-3-5-36(6-4-35)41(39,40)21(29,30)31/h1-2,7-9H,3-6,10H2,(H,33,37)(H,34,38)
• InChIKey: VEPIIDANRPKUPD-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.90
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide?

The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide (CID 110208774) is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide is O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1cc(N2CCN(S(=O)(=O)C(F)(F)F)CC2)ccc1NC(=O)C(F)(F)F.

What is the InChIKey of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide?

The InChIKey is VEPIIDANRPKUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF9N5O4S/c22-14-7-11(19(23,24)25)9-32-16(14)10-33-17(37)13-8-12(1-2-15(13)34-18(38)20(26,27)28)35-3-5-36(6-4-35)41(39,40)21(29,30)31/h1-2,7-9H,3-6,10H2,(H,33,37)(H,34,38).

What are the key properties of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide?

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide has a molecular weight of 641.90 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethylsulfonyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 110208774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).