2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C36H47F2N3O5 — CID 145227456

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCOc1cc(F)cc(F)c1CNC(=O)c1ccc(-c2c(C)nc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)cc1
InChIInChI=1S/C32H37F2N3O4.C4H10O/c1-6-41-27-16-23(33)15-26(34)25(27)18-35-31(40)22-9-7-21(8-10-22)29-20(3)36-19(2)24(17-28(38)39)30(29)37-13-11-32(4,5)12-14-37;1-4(2,3)5/h7-10,15-16H,6,11-14,17-18H2,1-5H3,(H,35,40)(H,38,39);5H,1-3H3
InChIKeyQBFHLDKWSPJXJV-UHFFFAOYSA-N
MW639.78 g/mol
LogP7.00
Rot. Bonds9

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 145227456) has the molecular formula C36H47F2N3O5 and a molecular weight of 639.78 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
PubChem CID145227456
Molecular FormulaC36H47F2N3O5
Molecular Weight639.78 g/mol
Exact Mass639.35
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCOc1cc(F)cc(F)c1CNC(=O)c1ccc(-c2c(C)nc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)cc1
InChIInChI=1S/C32H37F2N3O4.C4H10O/c1-6-41-27-16-23(33)15-26(34)25(27)18-35-31(40)22-9-7-21(8-10-22)29-20(3)36-19(2)24(17-28(38)39)30(29)37-13-11-32(4,5)12-14-37;1-4(2,3)5/h7-10,15-16H,6,11-14,17-18H2,1-5H3,(H,35,40)(H,38,39);5H,1-3H3
InChIKeyQBFHLDKWSPJXJV-UHFFFAOYSA-N
XLogP7.00
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.78
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol with MolForge

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Related Compounds

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,3,5,6-tetrafluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid
CID 138497875
2-[5-[4-(cyanomethyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145227461
ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal
CID 145227259
2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
CID 145227427
2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145400457
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-fluorophenyl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398914
6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol
CID 142399036
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399072
2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid
CID 126582082
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid
CID 145227275
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
CID 145257982
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399064

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 145227456) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CCOc1cc(F)cc(F)c1CNC(=O)c1ccc(-c2c(C)nc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)cc1.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The InChIKey is QBFHLDKWSPJXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N3O4.C4H10O/c1-6-41-27-16-23(33)15-26(34)25(27)18-35-31(40)22-9-7-21(8-10-22)29-20(3)36-19(2)24(17-28(38)39)30(29)37-13-11-32(4,5)12-14-37;1-4(2,3)5/h7-10,15-16H,6,11-14,17-18H2,1-5H3,(H,35,40)(H,38,39);5H,1-3H3.
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 639.78 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145227456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).