2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H47FN2O4 — CID 138591822

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CC[C@@](C)(Cc1ccc(F)cc1)O2
InChIInChI=1S/C37H47FN2O4/c1-23-30(27-11-14-29-26(21-27)15-16-37(8,43-29)22-25-9-12-28(38)13-10-25)32(40-19-17-36(6,7)18-20-40)31(24(2)39-23)33(34(41)42)44-35(3,4)5/h9-14,21,33H,15-20,22H2,1-8H3,(H,41,42)/t33?,37-/m0/s1
InChIKeyKMJAQVKHAZODRT-NYZBEGEVSA-N
MW602.79 g/mol
LogP8.40
Rot. Bonds7

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 138591822) has the molecular formula C37H47FN2O4 and a molecular weight of 602.79 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID138591822
Molecular FormulaC37H47FN2O4
Molecular Weight602.79 g/mol
Exact Mass602.35
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CC[C@@](C)(Cc1ccc(F)cc1)O2
InChIInChI=1S/C37H47FN2O4/c1-23-30(27-11-14-29-26(21-27)15-16-37(8,43-29)22-25-9-12-28(38)13-10-25)32(40-19-17-36(6,7)18-20-40)31(24(2)39-23)33(34(41)42)44-35(3,4)5/h9-14,21,33H,15-20,22H2,1-8H3,(H,41,42)/t33?,37-/m0/s1
InChIKeyKMJAQVKHAZODRT-NYZBEGEVSA-N
XLogP8.40
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.79
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 138591822) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CC[C@@](C)(Cc1ccc(F)cc1)O2.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KMJAQVKHAZODRT-NYZBEGEVSA-N. The full InChI is InChI=1S/C37H47FN2O4/c1-23-30(27-11-14-29-26(21-27)15-16-37(8,43-29)22-25-9-12-28(38)13-10-25)32(40-19-17-36(6,7)18-20-40)31(24(2)39-23)33(34(41)42)44-35(3,4)5/h9-14,21,33H,15-20,22H2,1-8H3,(H,41,42)/t33?,37-/m0/s1.
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 602.79 g/mol, XLogP of 8.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 138591822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).