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

C26H32ClF3N4O4 — CID 130252397

IUPAC2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ncc(N4C[C@H](C)[C@@H](C)[C@@H]4CC(=O)O)cc3C(F)(F)F)C(C)C2)c(Cl)cn1
InChIInChI=1S/C26H32ClF3N4O4/c1-14-13-34(20(16(14)3)9-24(35)36)17-7-18(26(28,29)30)25(32-10-17)38-22-5-6-33(12-15(22)2)21-8-23(37-4)31-11-19(21)27/h7-8,10-11,14-16,20,22H,5-6,9,12-13H2,1-4H3,(H,35,36)/t14-,15?,16+,20-,22?/m0/s1
InChIKeyKJIODAIYYLHGJC-JPGALJLOSA-N
MW557.01 g/mol
LogP5.39
Rot. Bonds7

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

2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid (PubChem CID 130252397) has the molecular formula C26H32ClF3N4O4 and a molecular weight of 557.01 g/mol. Its IUPAC name is 2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
PubChem CID130252397
Molecular FormulaC26H32ClF3N4O4
Molecular Weight557.01 g/mol
Exact Mass556.21
IUPAC Name2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ncc(N4C[C@H](C)[C@@H](C)[C@@H]4CC(=O)O)cc3C(F)(F)F)C(C)C2)c(Cl)cn1
InChIInChI=1S/C26H32ClF3N4O4/c1-14-13-34(20(16(14)3)9-24(35)36)17-7-18(26(28,29)30)25(32-10-17)38-22-5-6-33(12-15(22)2)21-8-23(37-4)31-11-19(21)27/h7-8,10-11,14-16,20,22H,5-6,9,12-13H2,1-4H3,(H,35,36)/t14-,15?,16+,20-,22?/m0/s1
InChIKeyKJIODAIYYLHGJC-JPGALJLOSA-N
XLogP5.39
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid (CID 130252397) is 2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ncc(N4C[C@H](C)[C@@H](C)[C@@H]4CC(=O)O)cc3C(F)(F)F)C(C)C2)c(Cl)cn1.
What is the InChIKey of 2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
The InChIKey is KJIODAIYYLHGJC-JPGALJLOSA-N. The full InChI is InChI=1S/C26H32ClF3N4O4/c1-14-13-34(20(16(14)3)9-24(35)36)17-7-18(26(28,29)30)25(32-10-17)38-22-5-6-33(12-15(22)2)21-8-23(37-4)31-11-19(21)27/h7-8,10-11,14-16,20,22H,5-6,9,12-13H2,1-4H3,(H,35,36)/t14-,15?,16+,20-,22?/m0/s1.
What are the key properties of 2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid has a molecular weight of 557.01 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 130252397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).