N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide

C26H24F5N7O2 — CID 154685920

IUPACN-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(CCO)CC2)cc1F)c1cnc(-c2c(-c3ccc(F)cc3)ncn2C(F)(F)F)[nH]1
InChIInChI=1S/C26H24F5N7O2/c27-17-3-1-16(2-4-17)22-23(38(15-33-22)26(29,30)31)24-32-14-21(34-24)25(40)35-20-6-5-18(13-19(20)28)37-9-7-36(8-10-37)11-12-39/h1-6,13-15,39H,7-12H2,(H,32,34)(H,35,40)
InChIKeyZZFXCGOWLHRTSO-UHFFFAOYSA-N
MW561.52 g/mol
LogP4.06
Rot. Bonds7

About N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide

N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide (PubChem CID 154685920) has the molecular formula C26H24F5N7O2 and a molecular weight of 561.52 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide
PubChem CID154685920
Molecular FormulaC26H24F5N7O2
Molecular Weight561.52 g/mol
Exact Mass561.19
IUPAC NameN-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(CCO)CC2)cc1F)c1cnc(-c2c(-c3ccc(F)cc3)ncn2C(F)(F)F)[nH]1
InChIInChI=1S/C26H24F5N7O2/c27-17-3-1-16(2-4-17)22-23(38(15-33-22)26(29,30)31)24-32-14-21(34-24)25(40)35-20-6-5-18(13-19(20)28)37-9-7-36(8-10-37)11-12-39/h1-6,13-15,39H,7-12H2,(H,32,34)(H,35,40)
InChIKeyZZFXCGOWLHRTSO-UHFFFAOYSA-N
XLogP4.06
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide (CID 154685920) is N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide is O=C(Nc1ccc(N2CCN(CCO)CC2)cc1F)c1cnc(-c2c(-c3ccc(F)cc3)ncn2C(F)(F)F)[nH]1.
What is the InChIKey of N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?
The InChIKey is ZZFXCGOWLHRTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5N7O2/c27-17-3-1-16(2-4-17)22-23(38(15-33-22)26(29,30)31)24-32-14-21(34-24)25(40)35-20-6-5-18(13-19(20)28)37-9-7-36(8-10-37)11-12-39/h1-6,13-15,39H,7-12H2,(H,32,34)(H,35,40).
What are the key properties of N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?
N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide has a molecular weight of 561.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 154685920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).