4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide

C21H13ClF7N5O4 — CID 118419528

IUPAC4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(F)(F)F)cc1OC(F)(F)F)c1ccc(F)cc1Cl
InChIInChI=1S/C21H13ClF7N5O4/c22-12-5-9(23)1-3-11(12)17(35)34-13-4-2-10(6-14(13)38-21(27,28)29)33-19(37)16-15(31-8-32-16)18(36)30-7-20(24,25)26/h1-6,8H,7H2,(H,30,36)(H,31,32)(H,33,37)(H,34,35)
InChIKeyWKWZULFJBIPOSO-UHFFFAOYSA-N
MW567.81 g/mol
LogP4.90
Rot. Bonds7

About 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 118419528) has the molecular formula C21H13ClF7N5O4 and a molecular weight of 567.81 g/mol. Its IUPAC name is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide
PubChem CID118419528
Molecular FormulaC21H13ClF7N5O4
Molecular Weight567.81 g/mol
Exact Mass567.05
IUPAC Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(F)(F)F)cc1OC(F)(F)F)c1ccc(F)cc1Cl
InChIInChI=1S/C21H13ClF7N5O4/c22-12-5-9(23)1-3-11(12)17(35)34-13-4-2-10(6-14(13)38-21(27,28)29)33-19(37)16-15(31-8-32-16)18(36)30-7-20(24,25)26/h1-6,8H,7H2,(H,30,36)(H,31,32)(H,33,37)(H,34,35)
InChIKeyWKWZULFJBIPOSO-UHFFFAOYSA-N
XLogP4.90
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.81
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118419458
methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate
CID 118418950
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 144936528
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-[2-(dimethylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118424178
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118424123
4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 123642839
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide
CID 145282639
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 145282625
[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite
CID 118424156
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
CID 123806539
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 153025754
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide (CID 118419528) is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide is O=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC(F)(F)F)cc1OC(F)(F)F)c1ccc(F)cc1Cl.
What is the InChIKey of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide?
The InChIKey is WKWZULFJBIPOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF7N5O4/c22-12-5-9(23)1-3-11(12)17(35)34-13-4-2-10(6-14(13)38-21(27,28)29)33-19(37)16-15(31-8-32-16)18(36)30-7-20(24,25)26/h1-6,8H,7H2,(H,30,36)(H,31,32)(H,33,37)(H,34,35).
What are the key properties of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide?
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 567.81 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).