4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

C25H25F3N4O2 — CID 162612734

IUPAC4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)C3CC3)c2)C(O)C(C)(C)N1c1ccc(C(=O)NC)c(F)c1
InChIInChI=1S/C25H25F3N4O2/c1-14-31(17-8-5-15(13-29)20(11-17)25(27,28)16-6-7-16)23(34)24(2,3)32(14)18-9-10-19(21(26)12-18)22(33)30-4/h5,8-12,16,23,34H,1,6-7H2,2-4H3,(H,30,33)
InChIKeyQZHBSTBECKHWSF-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.45
Rot. Bonds5

About 4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 162612734) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
PubChem CID162612734
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)C3CC3)c2)C(O)C(C)(C)N1c1ccc(C(=O)NC)c(F)c1
InChIInChI=1S/C25H25F3N4O2/c1-14-31(17-8-5-15(13-29)20(11-17)25(27,28)16-6-7-16)23(34)24(2,3)32(14)18-9-10-19(21(26)12-18)22(33)30-4/h5,8-12,16,23,34H,1,6-7H2,2-4H3,(H,30,33)
InChIKeyQZHBSTBECKHWSF-UHFFFAOYSA-N
XLogP4.45
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine
CID 174982506
4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
CID 74222589
4-[(5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
CID 74222502
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 74222948
4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N,2-dimethylbenzamide
CID 71599289
4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 141232792
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide
CID 123591541
11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 123474590
oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 174317514
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide
CID 155308155
4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide
CID 143332685
4-[3-(4-acetyl-3-fluorophenyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58083481

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (CID 162612734) is 4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is C=C1N(c2ccc(C#N)c(C(F)(F)C3CC3)c2)C(O)C(C)(C)N1c1ccc(C(=O)NC)c(F)c1.
What is the InChIKey of 4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is QZHBSTBECKHWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-14-31(17-8-5-15(13-29)20(11-17)25(27,28)16-6-7-16)23(34)24(2,3)32(14)18-9-10-19(21(26)12-18)22(33)30-4/h5,8-12,16,23,34H,1,6-7H2,2-4H3,(H,30,33).
What are the key properties of 4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 470.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 162612734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).