N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide

C26H29FN6O3 — CID 164938196

IUPACN-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide
SMILESCC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N(CCO)CCO)cc2)[nH]1
InChIInChI=1S/C26H29FN6O3/c1-17(2)33-16-29-23(18-3-5-19(27)6-4-18)24(33)25-28-15-22(31-25)26(36)30-20-7-9-21(10-8-20)32(11-13-34)12-14-35/h3-10,15-17,34-35H,11-14H2,1-2H3,(H,28,31)(H,30,36)
InChIKeyZLVPKKOJRHRLLP-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.70
Rot. Bonds10

About N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide

N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide (PubChem CID 164938196) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide
PubChem CID164938196
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC NameN-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide
SMILESCC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N(CCO)CCO)cc2)[nH]1
InChIInChI=1S/C26H29FN6O3/c1-17(2)33-16-29-23(18-3-5-19(27)6-4-18)24(33)25-28-15-22(31-25)26(36)30-20-7-9-21(10-8-20)32(11-13-34)12-14-35/h3-10,15-17,34-35H,11-14H2,1-2H3,(H,28,31)(H,30,36)
InChIKeyZLVPKKOJRHRLLP-UHFFFAOYSA-N
XLogP3.70
TPSA119.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.70
H-Bond Donors ≤ 54
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 N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide (CID 164938196) is N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N(CCO)CCO)cc2)[nH]1.
What is the InChIKey of N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide?
The InChIKey is ZLVPKKOJRHRLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-17(2)33-16-29-23(18-3-5-19(27)6-4-18)24(33)25-28-15-22(31-25)26(36)30-20-7-9-21(10-8-20)32(11-13-34)12-14-35/h3-10,15-17,34-35H,11-14H2,1-2H3,(H,28,31)(H,30,36).
What are the key properties of N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide?
N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 3.70, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).