4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide

C26H29F2N3O3 — CID 160798164

IUPAC4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide
SMILESCn1c(=O)n(CC2CCC(C(=O)Nc3ccccc3)CC2)c2cc(OCCC=C(F)F)ccc21
InChIInChI=1S/C26H29F2N3O3/c1-30-22-14-13-21(34-15-5-8-24(27)28)16-23(22)31(26(30)33)17-18-9-11-19(12-10-18)25(32)29-20-6-3-2-4-7-20/h2-4,6-8,13-14,16,18-19H,5,9-12,15,17H2,1H3,(H,29,32)
InChIKeyFVVHGOSKGUIERE-UHFFFAOYSA-N
MW469.53 g/mol
LogP5.33
Rot. Bonds8

About 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide

4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide (PubChem CID 160798164) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide
PubChem CID160798164
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide
SMILESCn1c(=O)n(CC2CCC(C(=O)Nc3ccccc3)CC2)c2cc(OCCC=C(F)F)ccc21
InChIInChI=1S/C26H29F2N3O3/c1-30-22-14-13-21(34-15-5-8-24(27)28)16-23(22)31(26(30)33)17-18-9-11-19(12-10-18)25(32)29-20-6-3-2-4-7-20/h2-4,6-8,13-14,16,18-19H,5,9-12,15,17H2,1H3,(H,29,32)
InChIKeyFVVHGOSKGUIERE-UHFFFAOYSA-N
XLogP5.33
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 66555968
N-(2-chloro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 123754377
3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one
CID 66556471
N-(1,2-dimethylbenzimidazol-5-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 66554764
N-(1-benzothiophen-6-yl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 66557154
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 66554593
N-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 123975173
N-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]cyclopropanecarboxamide
CID 110604617
5-methoxy-1-methyl-3-[[4-[4-[(2R)-5-oxooxolane-2-carbonyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one
CID 123734059
N-[3-(2-methoxyethoxy)phenyl]cyclopropanecarboxamide
CID 47231480
N-[4-(2-phenylethoxy)phenyl]cyclopropanecarboxamide
CID 15943236
[4-[1-(cyclopropylmethyl)-6-ethoxy-3-fluoroindol-2-yl]phenyl]carbamic acid
CID 141210495

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide (CID 160798164) is 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide is Cn1c(=O)n(CC2CCC(C(=O)Nc3ccccc3)CC2)c2cc(OCCC=C(F)F)ccc21.
What is the InChIKey of 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide?
The InChIKey is FVVHGOSKGUIERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-30-22-14-13-21(34-15-5-8-24(27)28)16-23(22)31(26(30)33)17-18-9-11-19(12-10-18)25(32)29-20-6-3-2-4-7-20/h2-4,6-8,13-14,16,18-19H,5,9-12,15,17H2,1H3,(H,29,32).
What are the key properties of 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide?
4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 160798164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).