N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

C28H25ClF4N4O — CID 146455730

About N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146455730) has the molecular formula C28H25ClF4N4O and a molecular weight of 544.98 g/mol. Its IUPAC name is N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 146455730
• Molecular Formula: C28H25ClF4N4O
• Molecular Weight: 544.98 g/mol
• Exact Mass: 544.17
• IUPAC Name: N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: [H]/N=C1\CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(Cl)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
• InChI: InChI=1S/C28H25ClF4N4O/c29-22-14-18(7-8-23(22)30)25(17-5-6-17)36-27(38)20-12-16(15-37-10-2-4-24(37)34)11-19(13-20)21-3-1-9-35-26(21)28(31,32)33/h1,3,7-9,11-14,17,25,34H,2,4-6,10,15H2,(H,36,38)/b34-24+/t25-/m0/s1
• InChIKey: YFXVXPBFEUAGCL-XHGOAAKSSA-N
• XLogP: 7.01
• TPSA: 69.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.98
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146455730) is N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The canonical SMILES for N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is [H]/N=C1\CCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(Cl)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1.

What is the InChIKey of N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The InChIKey is YFXVXPBFEUAGCL-XHGOAAKSSA-N. The full InChI is InChI=1S/C28H25ClF4N4O/c29-22-14-18(7-8-23(22)30)25(17-5-6-17)36-27(38)20-12-16(15-37-10-2-4-24(37)34)11-19(13-20)21-3-1-9-35-26(21)28(31,32)33/h1,3,7-9,11-14,17,25,34H,2,4-6,10,15H2,(H,36,38)/b34-24+/t25-/m0/s1.

What are the key properties of N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 544.98 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-iminopyrrolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146455730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).