N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide

C27H28F4N4O — CID 146455717

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2(C(F)(F)F)CC2)c1
InChIInChI=1S/C27H28F4N4O/c1-16-11-19(5-6-22(16)28)23(18-3-4-18)33-24(36)20-12-17(15-35-10-9-34(2)25(35)32)13-21(14-20)26(7-8-26)27(29,30)31/h5-6,9-14,18,23,32H,3-4,7-8,15H2,1-2H3,(H,33,36)/b32-25+/t23-/m0/s1
InChIKeyLUALJLUXAUYSKE-FJRICRKLSA-N
MW500.54 g/mol
LogP5.28
Rot. Bonds7

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide (PubChem CID 146455717) has the molecular formula C27H28F4N4O and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide
PubChem CID146455717
Molecular FormulaC27H28F4N4O
Molecular Weight500.54 g/mol
Exact Mass500.22
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2(C(F)(F)F)CC2)c1
InChIInChI=1S/C27H28F4N4O/c1-16-11-19(5-6-22(16)28)23(18-3-4-18)33-24(36)20-12-17(15-35-10-9-34(2)25(35)32)13-21(14-20)26(7-8-26)27(29,30)31/h5-6,9-14,18,23,32H,3-4,7-8,15H2,1-2H3,(H,33,36)/b32-25+/t23-/m0/s1
InChIKeyLUALJLUXAUYSKE-FJRICRKLSA-N
XLogP5.28
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 55.28
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-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide (CID 146455717) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2(C(F)(F)F)CC2)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide?
The InChIKey is LUALJLUXAUYSKE-FJRICRKLSA-N. The full InChI is InChI=1S/C27H28F4N4O/c1-16-11-19(5-6-22(16)28)23(18-3-4-18)33-24(36)20-12-17(15-35-10-9-34(2)25(35)32)13-21(14-20)26(7-8-26)27(29,30)31/h5-6,9-14,18,23,32H,3-4,7-8,15H2,1-2H3,(H,33,36)/b32-25+/t23-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide has a molecular weight of 500.54 g/mol, XLogP of 5.28, 7 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-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(trifluoromethyl)cyclopropyl]benzamide is sourced from PubChem (CID 146455717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).