(5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate

C36H41FN2O4 — CID 139818688

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C(C(=O)c3ccc(F)cc3)N(Cc3ccccc3)C(=O)N2C(C)c2ccccc2)C1
InChIInChI=1S/C36H41FN2O4/c1-23(2)30-20-15-24(3)21-31(30)43-35(41)33-32(34(40)28-16-18-29(37)19-17-28)38(22-26-11-7-5-8-12-26)36(42)39(33)25(4)27-13-9-6-10-14-27/h5-14,16-19,23-25,30-33H,15,20-22H2,1-4H3
InChIKeyKXCBZJGYSPTSLX-UHFFFAOYSA-N
MW584.73 g/mol
LogP7.45
Rot. Bonds9

About (5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate (PubChem CID 139818688) has the molecular formula C36H41FN2O4 and a molecular weight of 584.73 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate
PubChem CID139818688
Molecular FormulaC36H41FN2O4
Molecular Weight584.73 g/mol
Exact Mass584.31
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C(C(=O)c3ccc(F)cc3)N(Cc3ccccc3)C(=O)N2C(C)c2ccccc2)C1
InChIInChI=1S/C36H41FN2O4/c1-23(2)30-20-15-24(3)21-31(30)43-35(41)33-32(34(40)28-16-18-29(37)19-17-28)38(22-26-11-7-5-8-12-26)36(42)39(33)25(4)27-13-9-6-10-14-27/h5-14,16-19,23-25,30-33H,15,20-22H2,1-4H3
InChIKeyKXCBZJGYSPTSLX-UHFFFAOYSA-N
XLogP7.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 68866801
methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 68870869
Methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate
CID 139818690
Methyl 1,3-dibenzhydryl-5-(3-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate
CID 139818809
3-[[1-(4-Fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23800430
3-(4-Fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23992100
3-(4-Fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 24129828
5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate
CID 139818704
5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate
CID 139818722
(5-Methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate
CID 139818731
(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate
CID 139818743
Methyl 1-benzhydryl-5-benzoyl-3-(1-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate
CID 139818749

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate (CID 139818688) is (5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2C(C(=O)c3ccc(F)cc3)N(Cc3ccccc3)C(=O)N2C(C)c2ccccc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate?
The InChIKey is KXCBZJGYSPTSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN2O4/c1-23(2)30-20-15-24(3)21-31(30)43-35(41)33-32(34(40)28-16-18-29(37)19-17-28)38(22-26-11-7-5-8-12-26)36(42)39(33)25(4)27-13-9-6-10-14-27/h5-14,16-19,23-25,30-33H,15,20-22H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate has a molecular weight of 584.73 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate is sourced from PubChem (CID 139818688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).