N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide

C25H23ClFN5O2 — CID 24852338

IUPACN-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide
SMILESCOc1cc(/C=C/c2nc(-c3ccc(F)cc3)c(C(=O)NCCCl)[nH]2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H23ClFN5O2/c1-16-14-32(15-29-16)20-9-3-17(13-21(20)34-2)4-10-22-30-23(18-5-7-19(27)8-6-18)24(31-22)25(33)28-12-11-26/h3-10,13-15H,11-12H2,1-2H3,(H,28,33)(H,30,31)/b10-4+
InChIKeyDEONRSKBUDATDN-ONNFQVAWSA-N
MW479.94 g/mol
LogP4.86
Rot. Bonds8

About N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide

N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide (PubChem CID 24852338) has the molecular formula C25H23ClFN5O2 and a molecular weight of 479.94 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide
PubChem CID24852338
Molecular FormulaC25H23ClFN5O2
Molecular Weight479.94 g/mol
Exact Mass479.15
IUPAC NameN-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide
SMILESCOc1cc(/C=C/c2nc(-c3ccc(F)cc3)c(C(=O)NCCCl)[nH]2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H23ClFN5O2/c1-16-14-32(15-29-16)20-9-3-17(13-21(20)34-2)4-10-22-30-23(18-5-7-19(27)8-6-18)24(31-22)25(33)28-12-11-26/h3-10,13-15H,11-12H2,1-2H3,(H,28,33)(H,30,31)/b10-4+
InChIKeyDEONRSKBUDATDN-ONNFQVAWSA-N
XLogP4.86
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazole
CID 67607404
6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 68717315
5,7-dichloro-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 173103781
N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961577
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-3H-benzo[g]quinazolin-4-one
CID 136601982
methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate
CID 86615141
(2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 66961735
6-tert-butyl-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-benzimidazole
CID 25004450
(5R)-5-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299690

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide (CID 24852338) is N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide is COc1cc(/C=C/c2nc(-c3ccc(F)cc3)c(C(=O)NCCCl)[nH]2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide?
The InChIKey is DEONRSKBUDATDN-ONNFQVAWSA-N. The full InChI is InChI=1S/C25H23ClFN5O2/c1-16-14-32(15-29-16)20-9-3-17(13-21(20)34-2)4-10-22-30-23(18-5-7-19(27)8-6-18)24(31-22)25(33)28-12-11-26/h3-10,13-15H,11-12H2,1-2H3,(H,28,33)(H,30,31)/b10-4+.
What are the key properties of N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide?
N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide has a molecular weight of 479.94 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 24852338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).