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

C26H31ClF3N3O4 — CID 90175580

IUPAC2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)C(C)C2)c(Cl)cn1
InChIInChI=1S/C26H31ClF3N3O4/c1-15-13-32(22-10-24(36-3)31-12-20(22)27)9-8-23(15)37-18-6-4-17(5-7-18)33-14-19(26(28,29)30)16(2)21(33)11-25(34)35/h4-7,10,12,15-16,19,21,23H,8-9,11,13-14H2,1-3H3,(H,34,35)/t15?,16-,19+,21+,23?/m1/s1
InChIKeyDVBKNRBBPCQEMF-WROKBTSBSA-N
MW542.00 g/mol
LogP5.52
Rot. Bonds7

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

2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 90175580) has the molecular formula C26H31ClF3N3O4 and a molecular weight of 542.00 g/mol. Its IUPAC name is 2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
PubChem CID90175580
Molecular FormulaC26H31ClF3N3O4
Molecular Weight542.00 g/mol
Exact Mass541.20
IUPAC Name2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)C(C)C2)c(Cl)cn1
InChIInChI=1S/C26H31ClF3N3O4/c1-15-13-32(22-10-24(36-3)31-12-20(22)27)9-8-23(15)37-18-6-4-17(5-7-18)33-14-19(26(28,29)30)16(2)21(33)11-25(34)35/h4-7,10,12,15-16,19,21,23H,8-9,11,13-14H2,1-3H3,(H,34,35)/t15?,16-,19+,21+,23?/m1/s1
InChIKeyDVBKNRBBPCQEMF-WROKBTSBSA-N
XLogP5.52
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.00
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 90175580) is 2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4C[C@H](C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)C(C)C2)c(Cl)cn1.
What is the InChIKey of 2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is DVBKNRBBPCQEMF-WROKBTSBSA-N. The full InChI is InChI=1S/C26H31ClF3N3O4/c1-15-13-32(22-10-24(36-3)31-12-20(22)27)9-8-23(15)37-18-6-4-17(5-7-18)33-14-19(26(28,29)30)16(2)21(33)11-25(34)35/h4-7,10,12,15-16,19,21,23H,8-9,11,13-14H2,1-3H3,(H,34,35)/t15?,16-,19+,21+,23?/m1/s1.
What are the key properties of 2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 542.00 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 90175580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).