N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide

C31H23ClF3N5O3S — CID 149327513

About N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide

N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide (PubChem CID 149327513) has the molecular formula C31H23ClF3N5O3S and a molecular weight of 638.07 g/mol. Its IUPAC name is N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
• PubChem CID: 149327513
• Molecular Formula: C31H23ClF3N5O3S
• Molecular Weight: 638.07 g/mol
• Exact Mass: 637.12
• IUPAC Name: N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CS(=O)(=O)c3ccc(Cl)nc3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C31H23ClF3N5O3S/c1-19-4-5-20(13-23(19)14-29-37-12-10-27(40-29)21-3-2-11-36-16-21)30(41)39-24-7-6-22(26(15-24)31(33,34)35)18-44(42,43)25-8-9-28(32)38-17-25/h2-13,15-17H,14,18H2,1H3,(H,39,41)
• InChIKey: YBRAFBLHTYVAER-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 114.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.07
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?

The IUPAC name of N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide (CID 149327513) is N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide.

What is the SMILES notation for N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?

The canonical SMILES for N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CS(=O)(=O)c3ccc(Cl)nc3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.

What is the InChIKey of N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?

The InChIKey is YBRAFBLHTYVAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF3N5O3S/c1-19-4-5-20(13-23(19)14-29-37-12-10-27(40-29)21-3-2-11-36-16-21)30(41)39-24-7-6-22(26(15-24)31(33,34)35)18-44(42,43)25-8-9-28(32)38-17-25/h2-13,15-17H,14,18H2,1H3,(H,39,41).

What are the key properties of N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?

N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide has a molecular weight of 638.07 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 149327513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).