2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

C28H29F5N2O3 — CID 162579037

IUPAC2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cccc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(C(C)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H29F5N2O3/c1-18-6-5-7-24(34-18)35(15-14-19-8-12-22(13-9-19)38-26(2,3)25(36)37)17-20-10-11-21(27(4,29)30)16-23(20)28(31,32)33/h5-13,16H,14-15,17H2,1-4H3,(H,36,37)
InChIKeyPZYAPIMSNZSMLA-UHFFFAOYSA-N
MW536.54 g/mol
LogP7.01
Rot. Bonds10

About 2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 162579037) has the molecular formula C28H29F5N2O3 and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID162579037
Molecular FormulaC28H29F5N2O3
Molecular Weight536.54 g/mol
Exact Mass536.21
IUPAC Name2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cccc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(C(C)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C28H29F5N2O3/c1-18-6-5-7-24(34-18)35(15-14-19-8-12-22(13-9-19)38-26(2,3)25(36)37)17-20-10-11-21(27(4,29)30)16-23(20)28(31,32)33/h5-13,16H,14-15,17H2,1-4H3,(H,36,37)
InChIKeyPZYAPIMSNZSMLA-UHFFFAOYSA-N
XLogP7.01
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643123
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-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid
CID 59643357
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane
CID 142803303
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
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-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-chloro-4-fluorophenyl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643212
2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 162579076
2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid
CID 59643368

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 162579037) is 2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is Cc1cccc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(C(C)(F)F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PZYAPIMSNZSMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N2O3/c1-18-6-5-7-24(34-18)35(15-14-19-8-12-22(13-9-19)38-26(2,3)25(36)37)17-20-10-11-21(27(4,29)30)16-23(20)28(31,32)33/h5-13,16H,14-15,17H2,1-4H3,(H,36,37).
What are the key properties of 2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 536.54 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 162579037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).