N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide

C32H30F4N4O — CID 146457599

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide
SMILES[H]/N=c1/n(Cc2cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)cc(-c3ccc(F)cc3C(F)F)c2)ccn1C1CC1
InChIInChI=1S/C32H30F4N4O/c1-18-12-21(4-9-28(18)34)29(20-2-3-20)38-31(41)23-14-19(17-39-10-11-40(32(39)37)25-6-7-25)13-22(15-23)26-8-5-24(33)16-27(26)30(35)36/h4-5,8-16,20,25,29-30,37H,2-3,6-7,17H2,1H3,(H,38,41)/b37-32-/t29-/m0/s1
InChIKeyKOWVTLHTXOKLBE-GBESDTDKSA-N
MW562.61 g/mol
LogP7.22
Rot. Bonds9

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide (PubChem CID 146457599) has the molecular formula C32H30F4N4O and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide
PubChem CID146457599
Molecular FormulaC32H30F4N4O
Molecular Weight562.61 g/mol
Exact Mass562.24
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide
SMILES[H]/N=c1/n(Cc2cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)cc(-c3ccc(F)cc3C(F)F)c2)ccn1C1CC1
InChIInChI=1S/C32H30F4N4O/c1-18-12-21(4-9-28(18)34)29(20-2-3-20)38-31(41)23-14-19(17-39-10-11-40(32(39)37)25-6-7-25)13-22(15-23)26-8-5-24(33)16-27(26)30(35)36/h4-5,8-16,20,25,29-30,37H,2-3,6-7,17H2,1H3,(H,38,41)/b37-32-/t29-/m0/s1
InChIKeyKOWVTLHTXOKLBE-GBESDTDKSA-N
XLogP7.22
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide (CID 146457599) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide is [H]/N=c1/n(Cc2cc(C(=O)N[C@H](c3ccc(F)c(C)c3)C3CC3)cc(-c3ccc(F)cc3C(F)F)c2)ccn1C1CC1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide?
The InChIKey is KOWVTLHTXOKLBE-GBESDTDKSA-N. The full InChI is InChI=1S/C32H30F4N4O/c1-18-12-21(4-9-28(18)34)29(20-2-3-20)38-31(41)23-14-19(17-39-10-11-40(32(39)37)25-6-7-25)13-22(15-23)26-8-5-24(33)16-27(26)30(35)36/h4-5,8-16,20,25,29-30,37H,2-3,6-7,17H2,1H3,(H,38,41)/b37-32-/t29-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide has a molecular weight of 562.61 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[2-(difluoromethyl)-4-fluorophenyl]benzamide is sourced from PubChem (CID 146457599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).