4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid

C35H36F2N2O6 — CID 146188649

IUPAC4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c(C(=O)O)c2COCc2ccccc2)C1
InChIInChI=1S/C35H36F2N2O6/c1-35(2,3)45-34(42)38-18-8-11-25(19-38)39-20-27(31(33(40)41)30(39)22-43-21-23-9-5-4-6-10-23)24-14-16-26(17-15-24)44-32-28(36)12-7-13-29(32)37/h4-7,9-10,12-17,20,25H,8,11,18-19,21-22H2,1-3H3,(H,40,41)/t25-/m1/s1
InChIKeyMZXCYWDIGBYPDH-RUZDIDTESA-N
MW618.68 g/mol
LogP8.21
Rot. Bonds9

About 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid

4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 146188649) has the molecular formula C35H36F2N2O6 and a molecular weight of 618.68 g/mol. Its IUPAC name is 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid
PubChem CID146188649
Molecular FormulaC35H36F2N2O6
Molecular Weight618.68 g/mol
Exact Mass618.25
IUPAC Name4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c(C(=O)O)c2COCc2ccccc2)C1
InChIInChI=1S/C35H36F2N2O6/c1-35(2,3)45-34(42)38-18-8-11-25(19-38)39-20-27(31(33(40)41)30(39)22-43-21-23-9-5-4-6-10-23)24-14-16-26(17-15-24)44-32-28(36)12-7-13-29(32)37/h4-7,9-10,12-17,20,25H,8,11,18-19,21-22H2,1-3H3,(H,40,41)/t25-/m1/s1
InChIKeyMZXCYWDIGBYPDH-RUZDIDTESA-N
XLogP8.21
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid (CID 146188649) is 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c(C(=O)O)c2COCc2ccccc2)C1.
What is the InChIKey of 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is MZXCYWDIGBYPDH-RUZDIDTESA-N. The full InChI is InChI=1S/C35H36F2N2O6/c1-35(2,3)45-34(42)38-18-8-11-25(19-38)39-20-27(31(33(40)41)30(39)22-43-21-23-9-5-4-6-10-23)24-14-16-26(17-15-24)44-32-28(36)12-7-13-29(32)37/h4-7,9-10,12-17,20,25H,8,11,18-19,21-22H2,1-3H3,(H,40,41)/t25-/m1/s1.
What are the key properties of 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid?
4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 618.68 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-difluorophenoxy)phenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-(phenylmethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 146188649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).