1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide

C24H23ClFN5O4 — CID 118419394

IUPAC1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide
SMILESNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1C(=O)NCC1CCOCC1
InChIInChI=1S/C24H23ClFN5O4/c25-19-11-15(26)1-6-18(19)23(33)30-16-2-4-17(5-3-16)31-13-29-20(22(27)32)21(31)24(34)28-12-14-7-9-35-10-8-14/h1-6,11,13-14H,7-10,12H2,(H2,27,32)(H,28,34)(H,30,33)
InChIKeyHJBDUEZGTXRFMF-UHFFFAOYSA-N
MW499.93 g/mol
LogP3.17
Rot. Bonds7

About 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide

1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide (PubChem CID 118419394) has the molecular formula C24H23ClFN5O4 and a molecular weight of 499.93 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide
PubChem CID118419394
Molecular FormulaC24H23ClFN5O4
Molecular Weight499.93 g/mol
Exact Mass499.14
IUPAC Name1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide
SMILESNC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1C(=O)NCC1CCOCC1
InChIInChI=1S/C24H23ClFN5O4/c25-19-11-15(26)1-6-18(19)23(33)30-16-2-4-17(5-3-16)31-13-29-20(22(27)32)21(31)24(34)28-12-14-7-9-35-10-8-14/h1-6,11,13-14H,7-10,12H2,(H2,27,32)(H,28,34)(H,30,33)
InChIKeyHJBDUEZGTXRFMF-UHFFFAOYSA-N
XLogP3.17
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]imidazole-4,5-dicarboxamide
CID 118419417
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]imidazole-4,5-dicarboxamide
CID 118419024
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-(dimethylamino)-2-methylpropyl]imidazole-4,5-dicarboxamide
CID 118419425
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[3-(2-methylpiperidin-1-yl)propyl]imidazole-4,5-dicarboxamide
CID 118419493
1-[4-[(2-chloro-5-fluorobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419005
1-[4-[(2-chlorobenzoyl)amino]phenyl]imidazole-4,5-dicarboxamide
CID 118419330
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide
CID 146997939
1-[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]-4-N-methylimidazole-4,5-dicarboxamide
CID 118419181
1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide
CID 118419512
2-chloro-N-[4-(4,5-diformamidoimidazol-1-yl)phenyl]-4-fluorobenzamide
CID 175304291
2-chloro-4-fluoro-N-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]benzamide
CID 119104046
2,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736396

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide?
The IUPAC name of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide (CID 118419394) is 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide is NC(=O)c1ncn(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1C(=O)NCC1CCOCC1.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide?
The InChIKey is HJBDUEZGTXRFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O4/c25-19-11-15(26)1-6-18(19)23(33)30-16-2-4-17(5-3-16)31-13-29-20(22(27)32)21(31)24(34)28-12-14-7-9-35-10-8-14/h1-6,11,13-14H,7-10,12H2,(H2,27,32)(H,28,34)(H,30,33).
What are the key properties of 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide?
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide has a molecular weight of 499.93 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).