methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate

C34H37F2N3O6 — CID 90159600

IUPACmethyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(c5ccc(C(=O)OC)cc5F)[C@@H](C)[C@@H]4CC(=O)OC)cc3)CC2)c1
InChIInChI=1S/C34H37F2N3O6/c1-5-44-26-11-13-28(35)31(19-26)38-16-14-25(15-17-38)45-24-9-7-23(8-10-24)39-30(20-32(40)42-3)21(2)33(37-39)27-12-6-22(18-29(27)36)34(41)43-4/h6-13,18-19,21,25,30H,5,14-17,20H2,1-4H3/t21-,30-/m0/s1
InChIKeyDWOCWBNGCTURFA-JRPXNJEYSA-N
MW621.68 g/mol
LogP5.99
Rot. Bonds10

About methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate

methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate (PubChem CID 90159600) has the molecular formula C34H37F2N3O6 and a molecular weight of 621.68 g/mol. Its IUPAC name is methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate
PubChem CID90159600
Molecular FormulaC34H37F2N3O6
Molecular Weight621.68 g/mol
Exact Mass621.27
IUPAC Namemethyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(c5ccc(C(=O)OC)cc5F)[C@@H](C)[C@@H]4CC(=O)OC)cc3)CC2)c1
InChIInChI=1S/C34H37F2N3O6/c1-5-44-26-11-13-28(35)31(19-26)38-16-14-25(15-17-38)45-24-9-7-23(8-10-24)39-30(20-32(40)42-3)21(2)33(37-39)27-12-6-22(18-29(27)36)34(41)43-4/h6-13,18-19,21,25,30H,5,14-17,20H2,1-4H3/t21-,30-/m0/s1
InChIKeyDWOCWBNGCTURFA-JRPXNJEYSA-N
XLogP5.99
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate with MolForge

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Related Compounds

2-((4S,5S)-1-(4-((1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl)oxy)phenyl)-4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl)acetic acid
CID 77845055
2-[(3S,4S)-2-[4-[1-(3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151177
2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151625
2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 134153148
2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-fluoropiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 137633394
2-[(3S,4S)-2-[4-[(3R,4R)-3-fluoro-1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 137635907
4-[3-(4-Fluorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46915031
2-[(2R,4S)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-phenylpyrrolidin-2-yl]acetic acid
CID 171346336
2-[(2R,4R)-1-[4-[(3R,4R)-3-benzyl-1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 171350056
2-((4S,5S)-3-(4-Cyanophenyl)-1-(4-((1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl)oxy)phenyl)-4-methyl-4,5-dihydro-1H-pyrazol-5-yl)acetic acid
CID 73891112
2-[2-[4-[1-(2-Fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 75202880
2-[2-[4-[1-(5-Ethoxy-2-fluorophenyl)-3-ethylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 75202881

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate (CID 90159600) is methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate is CCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(c5ccc(C(=O)OC)cc5F)[C@@H](C)[C@@H]4CC(=O)OC)cc3)CC2)c1.
What is the InChIKey of methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate?
The InChIKey is DWOCWBNGCTURFA-JRPXNJEYSA-N. The full InChI is InChI=1S/C34H37F2N3O6/c1-5-44-26-11-13-28(35)31(19-26)38-16-14-25(15-17-38)45-24-9-7-23(8-10-24)39-30(20-32(40)42-3)21(2)33(37-39)27-12-6-22(18-29(27)36)34(41)43-4/h6-13,18-19,21,25,30H,5,14-17,20H2,1-4H3/t21-,30-/m0/s1.
What are the key properties of methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate?
methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate has a molecular weight of 621.68 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-3,4-dihydropyrazol-5-yl]-3-fluorobenzoate is sourced from PubChem (CID 90159600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).