methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate

C27H25F4NO4 — CID 58149070

IUPACmethyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(F)c(-c2ccc(C)cc2CN(CC(F)(F)F)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H25F4NO4/c1-18-8-10-22(23-13-20(9-11-24(23)28)14-25(33)35-2)21(12-18)15-32(17-27(29,30)31)26(34)36-16-19-6-4-3-5-7-19/h3-13H,14-17H2,1-2H3
InChIKeyUBNHBZWXCQZHDU-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.22
Rot. Bonds8

About methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate

methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate (PubChem CID 58149070) has the molecular formula C27H25F4NO4 and a molecular weight of 503.49 g/mol. Its IUPAC name is methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate
PubChem CID58149070
Molecular FormulaC27H25F4NO4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Namemethyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(F)c(-c2ccc(C)cc2CN(CC(F)(F)F)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H25F4NO4/c1-18-8-10-22(23-13-20(9-11-24(23)28)14-25(33)35-2)21(12-18)15-32(17-27(29,30)31)26(34)36-16-19-6-4-3-5-7-19/h3-13H,14-17H2,1-2H3
InChIKeyUBNHBZWXCQZHDU-UHFFFAOYSA-N
XLogP6.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate with MolForge

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Related Compounds

2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159770
2-[3-[2-[[Ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159771
2-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44205720
2-[4-[4-fluoro-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 57391226
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid
CID 71611689
2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611691
2-[2-fluoro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611693
2-[3-fluoro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611831
2-[2-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611833
2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611970
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611971
2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate (CID 58149070) is methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate is COC(=O)Cc1ccc(F)c(-c2ccc(C)cc2CN(CC(F)(F)F)C(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate?
The InChIKey is UBNHBZWXCQZHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO4/c1-18-8-10-22(23-13-20(9-11-24(23)28)14-25(33)35-2)21(12-18)15-32(17-27(29,30)31)26(34)36-16-19-6-4-3-5-7-19/h3-13H,14-17H2,1-2H3.
What are the key properties of methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate?
methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate has a molecular weight of 503.49 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-fluoro-3-[4-methyl-2-[[phenylmethoxycarbonyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]phenyl]acetate is sourced from PubChem (CID 58149070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).