methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate

C38H31FN2O4 — CID 139818690

IUPACmethyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate
SMILESCOC(=O)C1C(C(=O)c2ccccc2F)N(C(c2ccccc2)c2ccccc2)C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H31FN2O4/c1-45-37(43)35-34(36(42)30-24-14-15-25-31(30)39)40(32(26-16-6-2-7-17-26)27-18-8-3-9-19-27)38(44)41(35)33(28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-25,32-35H,1H3
InChIKeyKSTBIKKXGMYUFF-UHFFFAOYSA-N
MW598.67 g/mol
LogP7.24
Rot. Bonds9

About methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate

methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate (PubChem CID 139818690) has the molecular formula C38H31FN2O4 and a molecular weight of 598.67 g/mol. Its IUPAC name is methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate
PubChem CID139818690
Molecular FormulaC38H31FN2O4
Molecular Weight598.67 g/mol
Exact Mass598.23
IUPAC Namemethyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate
SMILESCOC(=O)C1C(C(=O)c2ccccc2F)N(C(c2ccccc2)c2ccccc2)C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H31FN2O4/c1-45-37(43)35-34(36(42)30-24-14-15-25-31(30)39)40(32(26-16-6-2-7-17-26)27-18-8-3-9-19-27)38(44)41(35)33(28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-25,32-35H,1H3
InChIKeyKSTBIKKXGMYUFF-UHFFFAOYSA-N
XLogP7.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 58717554
tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 58717850
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
tert-butyl (2R)-2-[[[1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 69663912
(5-Methyl-2-propan-2-ylcyclohexyl) 1-benzyl-5-(4-fluorobenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate
CID 139818688
Methyl 1,3-dibenzhydryl-5-(3-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate
CID 139818809
methyl (2S)-3-(4-phenylphenyl)-2-[pyrrolidin-1-ylmethyl-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate;hydrochloride
CID 173118846
Tert-butyl 2-[[[1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 21921822
Tert-butyl 3-(3-benzoyl-5-oxo-2,4-diphenylimidazolidin-1-yl)-1-benzyl-4-oxoazetidine-2-carboxylate
CID 21291899
(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

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate?
The IUPAC name of methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate (CID 139818690) is methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate.
What is the SMILES notation for methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate?
The canonical SMILES for methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate is COC(=O)C1C(C(=O)c2ccccc2F)N(C(c2ccccc2)c2ccccc2)C(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate?
The InChIKey is KSTBIKKXGMYUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN2O4/c1-45-37(43)35-34(36(42)30-24-14-15-25-31(30)39)40(32(26-16-6-2-7-17-26)27-18-8-3-9-19-27)38(44)41(35)33(28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-25,32-35H,1H3.
What are the key properties of methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate?
methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate has a molecular weight of 598.67 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dibenzhydryl-5-(2-fluorobenzoyl)-2-oxoimidazolidine-4-carboxylate is sourced from PubChem (CID 139818690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).