2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid

C31H31F6N3O3 — CID 163640991

IUPAC2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CCN(CC2=CCC(C(F)(F)F)C=C2)C2=NCC(c3cccc(C(F)(F)F)c3)=CN2)cc1)C(=O)O
InChIInChI=1S/C31H31F6N3O3/c1-29(2,27(41)42)43-26-12-8-20(9-13-26)14-15-40(19-21-6-10-24(11-7-21)30(32,33)34)28-38-17-23(18-39-28)22-4-3-5-25(16-22)31(35,36)37/h3-10,12-13,16-17,24H,11,14-15,18-19H2,1-2H3,(H,38,39)(H,41,42)
InChIKeyIEFUJHNHQYRCTE-UHFFFAOYSA-N
MW607.60 g/mol
LogP6.86
Rot. Bonds9

About 2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid

2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid (PubChem CID 163640991) has the molecular formula C31H31F6N3O3 and a molecular weight of 607.60 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid
PubChem CID163640991
Molecular FormulaC31H31F6N3O3
Molecular Weight607.60 g/mol
Exact Mass607.23
IUPAC Name2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CCN(CC2=CCC(C(F)(F)F)C=C2)C2=NCC(c3cccc(C(F)(F)F)c3)=CN2)cc1)C(=O)O
InChIInChI=1S/C31H31F6N3O3/c1-29(2,27(41)42)43-26-12-8-20(9-13-26)14-15-40(19-21-6-10-24(11-7-21)30(32,33)34)28-38-17-23(18-39-28)22-4-3-5-25(16-22)31(35,36)37/h3-10,12-13,16-17,24H,11,14-15,18-19H2,1-2H3,(H,38,39)(H,41,42)
InChIKeyIEFUJHNHQYRCTE-UHFFFAOYSA-N
XLogP6.86
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-methyl-2-[4-[2-[[5-[3-(trifluoromethyl)phenyl]-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]propanoic acid
CID 142803091
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643123
2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 162579037
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(6-chloropyridazin-3-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643220
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643132
2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid
CID 89312875
2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643205
2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 142803223
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid
CID 162579057
2-[4-[2-[(5-ethylpyrimidin-2-yl)-(thiophen-2-ylmethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643114
4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile
CID 142803329

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid (CID 163640991) is 2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(CCN(CC2=CCC(C(F)(F)F)C=C2)C2=NCC(c3cccc(C(F)(F)F)c3)=CN2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid?
The InChIKey is IEFUJHNHQYRCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N3O3/c1-29(2,27(41)42)43-26-12-8-20(9-13-26)14-15-40(19-21-6-10-24(11-7-21)30(32,33)34)28-38-17-23(18-39-28)22-4-3-5-25(16-22)31(35,36)37/h3-10,12-13,16-17,24H,11,14-15,18-19H2,1-2H3,(H,38,39)(H,41,42).
What are the key properties of 2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid?
2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid has a molecular weight of 607.60 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-[5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]amino]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 163640991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).