2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C30H37F4N3O4 — CID 90151443

IUPAC2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)C(CC(C)C)C2)c1
InChIInChI=1S/C30H37F4N3O4/c1-5-40-23-10-11-24(31)26(15-23)36-13-12-27(20(17-36)14-18(2)3)41-22-8-6-21(7-9-22)37-25(16-28(38)39)19(4)29(35-37)30(32,33)34/h6-11,15,18-20,25,27H,5,12-14,16-17H2,1-4H3,(H,38,39)/t19-,20?,25-,27?/m0/s1
InChIKeyDFZWAEBMOVDYJJ-CCBCBXNLSA-N
MW579.64 g/mol
LogP6.76
Rot. Bonds10

About 2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151443) has the molecular formula C30H37F4N3O4 and a molecular weight of 579.64 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151443
Molecular FormulaC30H37F4N3O4
Molecular Weight579.64 g/mol
Exact Mass579.27
IUPAC Name2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)C(CC(C)C)C2)c1
InChIInChI=1S/C30H37F4N3O4/c1-5-40-23-10-11-24(31)26(15-23)36-13-12-27(20(17-36)14-18(2)3)41-22-8-6-21(7-9-22)37-25(16-28(38)39)19(4)29(35-37)30(32,33)34/h6-11,15,18-20,25,27H,5,12-14,16-17H2,1-4H3,(H,38,39)/t19-,20?,25-,27?/m0/s1
InChIKeyDFZWAEBMOVDYJJ-CCBCBXNLSA-N
XLogP6.76
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151443) is 2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is CCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)C(CC(C)C)C2)c1.
What is the InChIKey of 2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is DFZWAEBMOVDYJJ-CCBCBXNLSA-N. The full InChI is InChI=1S/C30H37F4N3O4/c1-5-40-23-10-11-24(31)26(15-23)36-13-12-27(20(17-36)14-18(2)3)41-22-8-6-21(7-9-22)37-25(16-28(38)39)19(4)29(35-37)30(32,33)34/h6-11,15,18-20,25,27H,5,12-14,16-17H2,1-4H3,(H,38,39)/t19-,20?,25-,27?/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 579.64 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).