2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide

C23H21FN4O — CID 44524048

IUPAC2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide
SMILESN#Cc1ccccc1C(=O)N(Cc1cncn1Cc1cccc(F)c1)CC1CC1
InChIInChI=1S/C23H21FN4O/c24-20-6-3-4-18(10-20)14-28-16-26-12-21(28)15-27(13-17-8-9-17)23(29)22-7-2-1-5-19(22)11-25/h1-7,10,12,16-17H,8-9,13-15H2
InChIKeyCOUPVASWIHJCAQ-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.99
Rot. Bonds7

About 2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide

2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide (PubChem CID 44524048) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide
PubChem CID44524048
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide
SMILESN#Cc1ccccc1C(=O)N(Cc1cncn1Cc1cccc(F)c1)CC1CC1
InChIInChI=1S/C23H21FN4O/c24-20-6-3-4-18(10-20)14-28-16-26-12-21(28)15-27(13-17-8-9-17)23(29)22-7-2-1-5-19(22)11-25/h1-7,10,12,16-17H,8-9,13-15H2
InChIKeyCOUPVASWIHJCAQ-UHFFFAOYSA-N
XLogP3.99
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide?
The IUPAC name of 2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide (CID 44524048) is 2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide.
What is the SMILES notation for 2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide?
The canonical SMILES for 2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide is N#Cc1ccccc1C(=O)N(Cc1cncn1Cc1cccc(F)c1)CC1CC1.
What is the InChIKey of 2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide?
The InChIKey is COUPVASWIHJCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c24-20-6-3-4-18(10-20)14-28-16-26-12-21(28)15-27(13-17-8-9-17)23(29)22-7-2-1-5-19(22)11-25/h1-7,10,12,16-17H,8-9,13-15H2.
What are the key properties of 2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide?
2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide has a molecular weight of 388.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide is sourced from PubChem (CID 44524048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).