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

C26H28F4N4O — CID 146456077

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C(C)C(F)(F)F)c1
InChIInChI=1S/C26H28F4N4O/c1-15-10-19(6-7-22(15)27)23(18-4-5-18)32-24(35)21-12-17(14-34-9-8-33(3)25(34)31)11-20(13-21)16(2)26(28,29)30/h6-13,16,18,23,31H,4-5,14H2,1-3H3,(H,32,35)/b31-25+/t16?,23-/m0/s1
InChIKeyXEICHAIGVISICF-AMHWZMGTSA-N
MW488.53 g/mol
LogP5.35
Rot. Bonds7

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)benzamide (PubChem CID 146456077) has the molecular formula C26H28F4N4O and a molecular weight of 488.53 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)benzamide
PubChem CID146456077
Molecular FormulaC26H28F4N4O
Molecular Weight488.53 g/mol
Exact Mass488.22
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C(C)C(F)(F)F)c1
InChIInChI=1S/C26H28F4N4O/c1-15-10-19(6-7-22(15)27)23(18-4-5-18)32-24(35)21-12-17(14-34-9-8-33(3)25(34)31)11-20(13-21)16(2)26(28,29)30/h6-13,16,18,23,31H,4-5,14H2,1-3H3,(H,32,35)/b31-25+/t16?,23-/m0/s1
InChIKeyXEICHAIGVISICF-AMHWZMGTSA-N
XLogP5.35
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.35
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-(1,1,1-trifluoropropan-2-yl)benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)benzamide (CID 146456077) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C(C)C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)benzamide?
The InChIKey is XEICHAIGVISICF-AMHWZMGTSA-N. The full InChI is InChI=1S/C26H28F4N4O/c1-15-10-19(6-7-22(15)27)23(18-4-5-18)32-24(35)21-12-17(14-34-9-8-33(3)25(34)31)11-20(13-21)16(2)26(28,29)30/h6-13,16,18,23,31H,4-5,14H2,1-3H3,(H,32,35)/b31-25+/t16?,23-/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-(1,1,1-trifluoropropan-2-yl)benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(1,1,1-trifluoropropan-2-yl)benzamide has a molecular weight of 488.53 g/mol, XLogP of 5.35, 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-(1,1,1-trifluoropropan-2-yl)benzamide is sourced from PubChem (CID 146456077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).