ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine

C26H33F4N3O — CID 144629856

IUPACethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine
SMILESCC.CC[C@H]1C(C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C24H27F4N3O.C2H6/c1-3-22-16(2)23(24(26,27)28)29-31(22)18-7-9-20(10-8-18)32-21-11-13-30(14-12-21)19-6-4-5-17(25)15-19;1-2/h4-10,15-16,21-22H,3,11-14H2,1-2H3;1-2H3/t16?,22-;/m0./s1
InChIKeyFXUFPZWDLCTWAS-ULQGOIMHSA-N
MW479.56 g/mol
LogP7.05
Rot. Bonds5

About ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine

ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine (PubChem CID 144629856) has the molecular formula C26H33F4N3O and a molecular weight of 479.56 g/mol. Its IUPAC name is ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine.

Molecular Properties

Compound Nameethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine
PubChem CID144629856
Molecular FormulaC26H33F4N3O
Molecular Weight479.56 g/mol
Exact Mass479.26
IUPAC Nameethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine
SMILESCC.CC[C@H]1C(C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C24H27F4N3O.C2H6/c1-3-22-16(2)23(24(26,27)28)29-31(22)18-7-9-20(10-8-18)32-21-11-13-30(14-12-21)19-6-4-5-17(25)15-19;1-2/h4-10,15-16,21-22H,3,11-14H2,1-2H3;1-2H3/t16?,22-;/m0./s1
InChIKeyFXUFPZWDLCTWAS-ULQGOIMHSA-N
XLogP7.05
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine
CID 144629859
1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine
CID 144629872
2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151400
2-[2-[4-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 123420051
2-[2-[4-[1-(2-chloro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 123939692
2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde
CID 144629929
2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90150977
4-[4-[(3S,4S)-3-(2-methoxy-2-oxoethyl)-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine-1-carboxylic acid
CID 90159761
2-[(3S,4S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90159758
5-chloro-4-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-3-fluoropiperidin-1-yl]-2-methoxypyridine
CID 144629801
2-[4-methyl-2-[4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 122636195
2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 123879660

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine?
The IUPAC name of ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine (CID 144629856) is ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine.
What is the SMILES notation for ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine?
The canonical SMILES for ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine is CC.CC[C@H]1C(C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(c3cccc(F)c3)CC2)cc1.
What is the InChIKey of ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine?
The InChIKey is FXUFPZWDLCTWAS-ULQGOIMHSA-N. The full InChI is InChI=1S/C24H27F4N3O.C2H6/c1-3-22-16(2)23(24(26,27)28)29-31(22)18-7-9-20(10-8-18)32-21-11-13-30(14-12-21)19-6-4-5-17(25)15-19;1-2/h4-10,15-16,21-22H,3,11-14H2,1-2H3;1-2H3/t16?,22-;/m0./s1.
What are the key properties of ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine?
ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine has a molecular weight of 479.56 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]-1-(3-fluorophenyl)piperidine is sourced from PubChem (CID 144629856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).