[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid

C26H27F3N2O3 — CID 68690384

IUPAC[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)O)C(C)c1cccnc1
InChIInChI=1S/C26H27F3N2O3/c1-16(2)18-7-10-24(34-4)23(13-18)22-9-8-21(26(27,28)29)12-20(22)15-31(25(32)33)17(3)19-6-5-11-30-14-19/h5-14,16-17H,15H2,1-4H3,(H,32,33)
InChIKeyHJCSYTFCDRAEIL-UHFFFAOYSA-N
MW472.51 g/mol
LogP7.14
Rot. Bonds7

About [2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid

[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid (PubChem CID 68690384) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is [2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid.

Molecular Properties

Compound Name[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid
PubChem CID68690384
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid
SMILESCOc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)O)C(C)c1cccnc1
InChIInChI=1S/C26H27F3N2O3/c1-16(2)18-7-10-24(34-4)23(13-18)22-9-8-21(26(27,28)29)12-20(22)15-31(25(32)33)17(3)19-6-5-11-30-14-19/h5-14,16-17H,15H2,1-4H3,(H,32,33)
InChIKeyHJCSYTFCDRAEIL-UHFFFAOYSA-N
XLogP7.14
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid?
The IUPAC name of [2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid (CID 68690384) is [2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid.
What is the SMILES notation for [2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid?
The canonical SMILES for [2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)O)C(C)c1cccnc1.
What is the InChIKey of [2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid?
The InChIKey is HJCSYTFCDRAEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-16(2)18-7-10-24(34-4)23(13-18)22-9-8-21(26(27,28)29)12-20(22)15-31(25(32)33)17(3)19-6-5-11-30-14-19/h5-14,16-17H,15H2,1-4H3,(H,32,33).
What are the key properties of [2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid?
[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid has a molecular weight of 472.51 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid is sourced from PubChem (CID 68690384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).