N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

C26H22Cl2F3N5O2 — CID 146455845

About N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455845) has the molecular formula C26H22Cl2F3N5O2 and a molecular weight of 564.40 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• PubChem CID: 146455845
• Molecular Formula: C26H22Cl2F3N5O2
• Molecular Weight: 564.40 g/mol
• Exact Mass: 563.11
• IUPAC Name: N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• SMILES: [H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
• InChI: InChI=1S/C26H22Cl2F3N5O2/c1-35-13-19(23(34-35)26(29,30)31)17-8-14(12-36-6-7-38-25(36)32)9-18(10-17)24(37)33-22(15-2-3-15)16-4-5-20(27)21(28)11-16/h4-11,13,15,22,32H,2-3,12H2,1H3,(H,33,37)/b32-25-/t22-/m0/s1
• InChIKey: RDJSRYLDRVEGFC-BQPAJTCCSA-N
• XLogP: 6.22
• TPSA: 88.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.40
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455845) is N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

What is the SMILES notation for N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1.

What is the InChIKey of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The InChIKey is RDJSRYLDRVEGFC-BQPAJTCCSA-N. The full InChI is InChI=1S/C26H22Cl2F3N5O2/c1-35-13-19(23(34-35)26(29,30)31)17-8-14(12-36-6-7-38-25(36)32)9-18(10-17)24(37)33-22(15-2-3-15)16-4-5-20(27)21(28)11-16/h4-11,13,15,22,32H,2-3,12H2,1H3,(H,33,37)/b32-25-/t22-/m0/s1.

What are the key properties of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 564.40 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).