2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

C24H27F4N3O4 — CID 90175458

IUPAC2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)C[C@H]4CC(=O)O)cn3)CC2)c1
InChIInChI=1S/C24H27F4N3O4/c1-34-19-3-4-20(25)21(12-19)30-8-6-18(7-9-30)35-22-5-2-16(13-29-22)31-14-15(24(26,27)28)10-17(31)11-23(32)33/h2-5,12-13,15,17-18H,6-11,14H2,1H3,(H,32,33)/t15-,17+/m1/s1
InChIKeyWXDFHGKSQHRDQB-WBVHZDCISA-N
MW497.49 g/mol
LogP4.51
Rot. Bonds7

About 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 90175458) has the molecular formula C24H27F4N3O4 and a molecular weight of 497.49 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
PubChem CID90175458
Molecular FormulaC24H27F4N3O4
Molecular Weight497.49 g/mol
Exact Mass497.19
IUPAC Name2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)C[C@H]4CC(=O)O)cn3)CC2)c1
InChIInChI=1S/C24H27F4N3O4/c1-34-19-3-4-20(25)21(12-19)30-8-6-18(7-9-30)35-22-5-2-16(13-29-22)31-14-15(24(26,27)28)10-17(31)11-23(32)33/h2-5,12-13,15,17-18H,6-11,14H2,1H3,(H,32,33)/t15-,17+/m1/s1
InChIKeyWXDFHGKSQHRDQB-WBVHZDCISA-N
XLogP4.51
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 90175458) is 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is COc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)C[C@H]4CC(=O)O)cn3)CC2)c1.
What is the InChIKey of 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is WXDFHGKSQHRDQB-WBVHZDCISA-N. The full InChI is InChI=1S/C24H27F4N3O4/c1-34-19-3-4-20(25)21(12-19)30-8-6-18(7-9-30)35-22-5-2-16(13-29-22)31-14-15(24(26,27)28)10-17(31)11-23(32)33/h2-5,12-13,15,17-18H,6-11,14H2,1H3,(H,32,33)/t15-,17+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 497.49 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 90175458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).