2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid

C28H29F6N3O3 — CID 59643132

IUPAC2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)nc1
InChIInChI=1S/C28H29F6N3O3/c1-4-5-19-15-35-25(36-16-19)37(13-12-18-6-10-22(11-7-18)40-26(2,3)24(38)39)17-20-8-9-21(27(29,30)31)14-23(20)28(32,33)34/h6-11,14-16H,4-5,12-13,17H2,1-3H3,(H,38,39)
InChIKeyXBDVURZNOYKYOK-UHFFFAOYSA-N
MW569.55 g/mol
LogP6.96
Rot. Bonds11

About 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59643132) has the molecular formula C28H29F6N3O3 and a molecular weight of 569.55 g/mol. Its IUPAC name is 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID59643132
Molecular FormulaC28H29F6N3O3
Molecular Weight569.55 g/mol
Exact Mass569.21
IUPAC Name2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)nc1
InChIInChI=1S/C28H29F6N3O3/c1-4-5-19-15-35-25(36-16-19)37(13-12-18-6-10-22(11-7-18)40-26(2,3)24(38)39)17-20-8-9-21(27(29,30)31)14-23(20)28(32,33)34/h6-11,14-16H,4-5,12-13,17H2,1-3H3,(H,38,39)
InChIKeyXBDVURZNOYKYOK-UHFFFAOYSA-N
XLogP6.96
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.55
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 162579037
2-[4-[2-[(2-chloro-4-fluorophenyl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643212
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
2-[4-[2-[(5-ethylpyrimidin-2-yl)-(thiophen-2-ylmethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643114
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
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-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643205
2-[5-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]propoxy]-1-methyl-2,3-dihydroindol-3-yl]acetic acid
CID 89335908
2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid
CID 59643357
2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 142803058

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 59643132) is 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid is CCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)nc1.
What is the InChIKey of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is XBDVURZNOYKYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N3O3/c1-4-5-19-15-35-25(36-16-19)37(13-12-18-6-10-22(11-7-18)40-26(2,3)24(38)39)17-20-8-9-21(27(29,30)31)14-23(20)28(32,33)34/h6-11,14-16H,4-5,12-13,17H2,1-3H3,(H,38,39).
What are the key properties of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 569.55 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59643132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).