3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide

C28H28F4N6O — CID 146455700

IUPAC3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide
SMILES[H]/N=c1/n(Cc2cc(C(=O)NCc3ccc(F)c(C)c3)cc(-c3cn(CC)nc3C(F)(F)F)c2)ccn1C1CC1
InChIInChI=1S/C28H28F4N6O/c1-3-37-16-23(25(35-37)28(30,31)32)20-11-19(15-36-8-9-38(27(36)33)22-5-6-22)12-21(13-20)26(39)34-14-18-4-7-24(29)17(2)10-18/h4,7-13,16,22,33H,3,5-6,14-15H2,1-2H3,(H,34,39)/b33-27-
InChIKeyJDDQROKCFHICFG-KGGMANCPSA-N
MW540.57 g/mol
LogP5.43
Rot. Bonds8

About 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide

3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide (PubChem CID 146455700) has the molecular formula C28H28F4N6O and a molecular weight of 540.57 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide
PubChem CID146455700
Molecular FormulaC28H28F4N6O
Molecular Weight540.57 g/mol
Exact Mass540.23
IUPAC Name3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide
SMILES[H]/N=c1/n(Cc2cc(C(=O)NCc3ccc(F)c(C)c3)cc(-c3cn(CC)nc3C(F)(F)F)c2)ccn1C1CC1
InChIInChI=1S/C28H28F4N6O/c1-3-37-16-23(25(35-37)28(30,31)32)20-11-19(15-36-8-9-38(27(36)33)22-5-6-22)12-21(13-20)26(39)34-14-18-4-7-24(29)17(2)10-18/h4,7-13,16,22,33H,3,5-6,14-15H2,1-2H3,(H,34,39)/b33-27-
InChIKeyJDDQROKCFHICFG-KGGMANCPSA-N
XLogP5.43
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide?
The IUPAC name of 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide (CID 146455700) is 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide?
The canonical SMILES for 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide is [H]/N=c1/n(Cc2cc(C(=O)NCc3ccc(F)c(C)c3)cc(-c3cn(CC)nc3C(F)(F)F)c2)ccn1C1CC1.
What is the InChIKey of 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide?
The InChIKey is JDDQROKCFHICFG-KGGMANCPSA-N. The full InChI is InChI=1S/C28H28F4N6O/c1-3-37-16-23(25(35-37)28(30,31)32)20-11-19(15-36-8-9-38(27(36)33)22-5-6-22)12-21(13-20)26(39)34-14-18-4-7-24(29)17(2)10-18/h4,7-13,16,22,33H,3,5-6,14-15H2,1-2H3,(H,34,39)/b33-27-.
What are the key properties of 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide?
3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide has a molecular weight of 540.57 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide is sourced from PubChem (CID 146455700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).