ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C29H29F4N3O4 — CID 143739052

IUPACethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC.COc1ccc([C@H]2NC(=O)N(C(Cc3ccc(C(F)(F)F)cc3)C(=O)Nc3ccc(C)cc3F)C2=O)cc1
InChIInChI=1S/C27H23F4N3O4.C2H6/c1-15-3-12-21(20(28)13-15)32-24(35)22(14-16-4-8-18(9-5-16)27(29,30)31)34-25(36)23(33-26(34)37)17-6-10-19(38-2)11-7-17;1-2/h3-13,22-23H,14H2,1-2H3,(H,32,35)(H,33,37);1-2H3/t22?,23-;/m1./s1
InChIKeyFHABJNSJFJJKTP-DBCZNGTMSA-N
MW559.56 g/mol
LogP6.03
Rot. Bonds7

About ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 143739052) has the molecular formula C29H29F4N3O4 and a molecular weight of 559.56 g/mol. Its IUPAC name is ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Nameethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID143739052
Molecular FormulaC29H29F4N3O4
Molecular Weight559.56 g/mol
Exact Mass559.21
IUPAC Nameethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC.COc1ccc([C@H]2NC(=O)N(C(Cc3ccc(C(F)(F)F)cc3)C(=O)Nc3ccc(C)cc3F)C2=O)cc1
InChIInChI=1S/C27H23F4N3O4.C2H6/c1-15-3-12-21(20(28)13-15)32-24(35)22(14-16-4-8-18(9-5-16)27(29,30)31)34-25(36)23(33-26(34)37)17-6-10-19(38-2)11-7-17;1-2/h3-13,22-23H,14H2,1-2H3,(H,32,35)(H,33,37);1-2H3/t22?,23-;/m1./s1
InChIKeyFHABJNSJFJJKTP-DBCZNGTMSA-N
XLogP6.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

Bms-986235
CID 122583088
Meppep
CID 25107855
RO-5068760
CID 17757766
1-[(3S,4R)-4-(3-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132817
1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 118132866
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluorophenyl)urea
CID 118132868
1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132901
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea
CID 122582993
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122583076
1-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122583126
(3R,5R)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 25107856
(3R,5R)-5-[3-(fluoromethoxy)phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 25107857

Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 143739052) is ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is CC.COc1ccc([C@H]2NC(=O)N(C(Cc3ccc(C(F)(F)F)cc3)C(=O)Nc3ccc(C)cc3F)C2=O)cc1.
What is the InChIKey of ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is FHABJNSJFJJKTP-DBCZNGTMSA-N. The full InChI is InChI=1S/C27H23F4N3O4.C2H6/c1-15-3-12-21(20(28)13-15)32-24(35)22(14-16-4-8-18(9-5-16)27(29,30)31)34-25(36)23(33-26(34)37)17-6-10-19(38-2)11-7-17;1-2/h3-13,22-23H,14H2,1-2H3,(H,32,35)(H,33,37);1-2H3/t22?,23-;/m1./s1.
What are the key properties of ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 559.56 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-fluoro-4-methylphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 143739052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).