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

C32H29F6N3O3 — CID 142803091

IUPAC2-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
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)C2=NC=C(c3cccc(C(F)(F)F)c3)C3CN23)cc1)C(=O)O
InChIInChI=1S/C32H29F6N3O3/c1-30(2,28(42)43)44-25-12-8-20(9-13-25)14-15-40(18-21-6-10-23(11-7-21)31(33,34)35)29-39-17-26(27-19-41(27)29)22-4-3-5-24(16-22)32(36,37)38/h3-13,16-17,27H,14-15,18-19H2,1-2H3,(H,42,43)
InChIKeyKMHQTTJWGFGVOY-UHFFFAOYSA-N
MW617.59 g/mol
LogP7.11
Rot. Bonds9

About 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

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 (PubChem CID 142803091) has the molecular formula C32H29F6N3O3 and a molecular weight of 617.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID142803091
Molecular FormulaC32H29F6N3O3
Molecular Weight617.59 g/mol
Exact Mass617.21
IUPAC Name2-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
SMILESCC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)C2=NC=C(c3cccc(C(F)(F)F)c3)C3CN23)cc1)C(=O)O
InChIInChI=1S/C32H29F6N3O3/c1-30(2,28(42)43)44-25-12-8-20(9-13-25)14-15-40(18-21-6-10-23(11-7-21)31(33,34)35)29-39-17-26(27-19-41(27)29)22-4-3-5-24(16-22)32(36,37)38/h3-13,16-17,27H,14-15,18-19H2,1-2H3,(H,42,43)
InChIKeyKMHQTTJWGFGVOY-UHFFFAOYSA-N
XLogP7.11
TPSA65.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.59
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643205
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
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
4-[2-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4H-imidazol-5-yl]benzonitrile
CID 142803329
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
2-methyl-2-[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]ethyl]phenoxy]propanoic acid
CID 89312875
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 58907019
2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(Oc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)C2=NC=C(c3cccc(C(F)(F)F)c3)C3CN23)cc1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is KMHQTTJWGFGVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N3O3/c1-30(2,28(42)43)44-25-12-8-20(9-13-25)14-15-40(18-21-6-10-23(11-7-21)31(33,34)35)29-39-17-26(27-19-41(27)29)22-4-3-5-24(16-22)32(36,37)38/h3-13,16-17,27H,14-15,18-19H2,1-2H3,(H,42,43).
What are the key properties of 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?
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 has a molecular weight of 617.59 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142803091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).