2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

C24H28ClF3N4O4 — CID 118412964

IUPAC2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cn3)C(C)C2)c(Cl)cn1
InChIInChI=1S/C24H28ClF3N4O4/c1-14-12-31(19-9-22(35-2)30-11-18(19)25)6-5-20(14)36-21-4-3-16(10-29-21)32-13-15(24(26,27)28)7-17(32)8-23(33)34/h3-4,9-11,14-15,17,20H,5-8,12-13H2,1-2H3,(H,33,34)/t14?,15-,17-,20?/m1/s1
InChIKeyFQAIEUYPZROERU-KLRDNXEFSA-N
MW528.96 g/mol
LogP4.66
Rot. Bonds7

About 2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 118412964) has the molecular formula C24H28ClF3N4O4 and a molecular weight of 528.96 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
PubChem CID118412964
Molecular FormulaC24H28ClF3N4O4
Molecular Weight528.96 g/mol
Exact Mass528.18
IUPAC Name2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cn3)C(C)C2)c(Cl)cn1
InChIInChI=1S/C24H28ClF3N4O4/c1-14-12-31(19-9-22(35-2)30-11-18(19)25)6-5-20(14)36-21-4-3-16(10-29-21)32-13-15(24(26,27)28)7-17(32)8-23(33)34/h3-4,9-11,14-15,17,20H,5-8,12-13H2,1-2H3,(H,33,34)/t14?,15-,17-,20?/m1/s1
InChIKeyFQAIEUYPZROERU-KLRDNXEFSA-N
XLogP4.66
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.96
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 118412964) is 2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cn3)C(C)C2)c(Cl)cn1.
What is the InChIKey of 2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is FQAIEUYPZROERU-KLRDNXEFSA-N. The full InChI is InChI=1S/C24H28ClF3N4O4/c1-14-12-31(19-9-22(35-2)30-11-18(19)25)6-5-20(14)36-21-4-3-16(10-29-21)32-13-15(24(26,27)28)7-17(32)8-23(33)34/h3-4,9-11,14-15,17,20H,5-8,12-13H2,1-2H3,(H,33,34)/t14?,15-,17-,20?/m1/s1.
What are the key properties of 2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 528.96 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 118412964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).