2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide

C28H31F2N7O2 — CID 164938214

IUPAC2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide
SMILESCC(C)n1cnc(-c2ccc(F)c(F)c2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CCO)CC3)cc2)[nH]1
InChIInChI=1S/C28H31F2N7O2/c1-18(2)37-17-32-25(19-3-8-22(29)23(30)15-19)26(37)27-31-16-24(34-27)28(39)33-20-4-6-21(7-5-20)36-11-9-35(10-12-36)13-14-38/h3-8,15-18,38H,9-14H2,1-2H3,(H,31,34)(H,33,39)
InChIKeyUMGIIRSZKNVIHX-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.17
Rot. Bonds8

About 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide

2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide (PubChem CID 164938214) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide
PubChem CID164938214
Molecular FormulaC28H31F2N7O2
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC Name2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide
SMILESCC(C)n1cnc(-c2ccc(F)c(F)c2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CCO)CC3)cc2)[nH]1
InChIInChI=1S/C28H31F2N7O2/c1-18(2)37-17-32-25(19-3-8-22(29)23(30)15-19)26(37)27-31-16-24(34-27)28(39)33-20-4-6-21(7-5-20)36-11-9-35(10-12-36)13-14-38/h3-8,15-18,38H,9-14H2,1-2H3,(H,31,34)(H,33,39)
InChIKeyUMGIIRSZKNVIHX-UHFFFAOYSA-N
XLogP4.17
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide (CID 164938214) is 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide is CC(C)n1cnc(-c2ccc(F)c(F)c2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(CCO)CC3)cc2)[nH]1.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is UMGIIRSZKNVIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-18(2)37-17-32-25(19-3-8-22(29)23(30)15-19)26(37)27-31-16-24(34-27)28(39)33-20-4-6-21(7-5-20)36-11-9-35(10-12-36)13-14-38/h3-8,15-18,38H,9-14H2,1-2H3,(H,31,34)(H,33,39).
What are the key properties of 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide?
2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).