N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide

C25H25FN4O3 — CID 148771459

IUPACN-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide
SMILESCCC(=O)c1nc[nH]c1C(=O)Nc1ccc(CC(=O)c2ccc(N3CCCC3)cc2F)cc1
InChIInChI=1S/C25H25FN4O3/c1-2-21(31)23-24(28-15-27-23)25(33)29-17-7-5-16(6-8-17)13-22(32)19-10-9-18(14-20(19)26)30-11-3-4-12-30/h5-10,14-15H,2-4,11-13H2,1H3,(H,27,28)(H,29,33)
InChIKeyOIMKYYBGIUURHA-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.42
Rot. Bonds8

About N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide

N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide (PubChem CID 148771459) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide
PubChem CID148771459
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC NameN-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide
SMILESCCC(=O)c1nc[nH]c1C(=O)Nc1ccc(CC(=O)c2ccc(N3CCCC3)cc2F)cc1
InChIInChI=1S/C25H25FN4O3/c1-2-21(31)23-24(28-15-27-23)25(33)29-17-7-5-16(6-8-17)13-22(32)19-10-9-18(14-20(19)26)30-11-3-4-12-30/h5-10,14-15H,2-4,11-13H2,1H3,(H,27,28)(H,29,33)
InChIKeyOIMKYYBGIUURHA-UHFFFAOYSA-N
XLogP4.42
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[4-[(2-fluoro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424089
N-[4-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide
CID 161261913
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 153025754
5-N-[2-(azetidin-1-yl)ethyl]-4-N-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-4,5-dicarboxamide
CID 160796157
tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 158861986
N-[4-[(2-chlorobenzoyl)amino]-3-methylphenyl]-4-propanoyl-1H-imidazole-5-carboxamide
CID 160550258
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide
CID 159396048
4-N-[4-[2-(2-chlorophenyl)-2-oxoethyl]phenyl]-5-N-[2-(2-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 159408664
N-(4-ethylphenyl)-4-piperidin-1-ylpyridine-2-carboxamide
CID 109204642
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide
CID 146997939
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409810
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide?
The IUPAC name of N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide (CID 148771459) is N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide is CCC(=O)c1nc[nH]c1C(=O)Nc1ccc(CC(=O)c2ccc(N3CCCC3)cc2F)cc1.
What is the InChIKey of N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide?
The InChIKey is OIMKYYBGIUURHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-2-21(31)23-24(28-15-27-23)25(33)29-17-7-5-16(6-8-17)13-22(32)19-10-9-18(14-20(19)26)30-11-3-4-12-30/h5-10,14-15H,2-4,11-13H2,1H3,(H,27,28)(H,29,33).
What are the key properties of N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide?
N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 148771459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).