N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C29H25FN4O5 — CID 42828405

IUPACN-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccc(F)cc3)c(NC(=O)CN(C(=O)c3ccc4c(c3)OCO4)C3CC3)n2)cc1
InChIInChI=1S/C29H25FN4O5/c1-37-23-11-2-18(3-12-23)24-15-34(22-7-5-20(30)6-8-22)29(31-24)32-27(35)16-33(21-9-10-21)28(36)19-4-13-25-26(14-19)39-17-38-25/h2-8,11-15,21H,9-10,16-17H2,1H3,(H,31,32,35)
InChIKeyUOCBJTWOUVQDKR-UHFFFAOYSA-N
MW528.54 g/mol
LogP4.66
Rot. Bonds8

About N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42828405) has the molecular formula C29H25FN4O5 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42828405
Molecular FormulaC29H25FN4O5
Molecular Weight528.54 g/mol
Exact Mass528.18
IUPAC NameN-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccc(F)cc3)c(NC(=O)CN(C(=O)c3ccc4c(c3)OCO4)C3CC3)n2)cc1
InChIInChI=1S/C29H25FN4O5/c1-37-23-11-2-18(3-12-23)24-15-34(22-7-5-20(30)6-8-22)29(31-24)32-27(35)16-33(21-9-10-21)28(36)19-4-13-25-26(14-19)39-17-38-25/h2-8,11-15,21H,9-10,16-17H2,1H3,(H,31,32,35)
InChIKeyUOCBJTWOUVQDKR-UHFFFAOYSA-N
XLogP4.66
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 42828399
N-[2-[[4-(3-methoxyphenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 46145044
N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98432331
N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 42828190
N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42828226
N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98405667
N-[2-[[4-(4-fluorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopropanecarboxamide
CID 46144153
N-[2-[[1-(3-chlorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide
CID 42827317
2-[cyclopropyl(propan-2-ylcarbamoyl)amino]-N-[1-(4-fluorophenyl)-4-phenylimidazol-2-yl]acetamide
CID 42826543
N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42828372
N-ethyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-2-methylbenzamide
CID 42828402
N-[2-[[1-(3-fluoro-4-methylphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 98418798

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 42828405) is N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(-c2cn(-c3ccc(F)cc3)c(NC(=O)CN(C(=O)c3ccc4c(c3)OCO4)C3CC3)n2)cc1.
What is the InChIKey of N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UOCBJTWOUVQDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O5/c1-37-23-11-2-18(3-12-23)24-15-34(22-7-5-20(30)6-8-22)29(31-24)32-27(35)16-33(21-9-10-21)28(36)19-4-13-25-26(14-19)39-17-38-25/h2-8,11-15,21H,9-10,16-17H2,1H3,(H,31,32,35).
What are the key properties of N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[[1-(4-fluorophenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42828405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).