[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C25H22F7N3O2 — CID 11191772

IUPAC[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCC(OC1CN(C(=O)c2ccnn2C)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F7N3O2/c1-14(16-9-17(24(27,28)29)11-18(10-16)25(30,31)32)37-22-13-35(23(36)21-7-8-33-34(21)2)12-20(22)15-3-5-19(26)6-4-15/h3-11,14,20,22H,12-13H2,1-2H3
InChIKeyYDSNYTOKROHHBH-UHFFFAOYSA-N
MW529.46 g/mol
LogP5.98
Rot. Bonds5

About [3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 11191772) has the molecular formula C25H22F7N3O2 and a molecular weight of 529.46 g/mol. Its IUPAC name is [3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID11191772
Molecular FormulaC25H22F7N3O2
Molecular Weight529.46 g/mol
Exact Mass529.16
IUPAC Name[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCC(OC1CN(C(=O)c2ccnn2C)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F7N3O2/c1-14(16-9-17(24(27,28)29)11-18(10-16)25(30,31)32)37-22-13-35(23(36)21-7-8-33-34(21)2)12-20(22)15-3-5-19(26)6-4-15/h3-11,14,20,22H,12-13H2,1-2H3
InChIKeyYDSNYTOKROHHBH-UHFFFAOYSA-N
XLogP5.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 11191772) is [3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone is CC(OC1CN(C(=O)c2ccnn2C)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is YDSNYTOKROHHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F7N3O2/c1-14(16-9-17(24(27,28)29)11-18(10-16)25(30,31)32)37-22-13-35(23(36)21-7-8-33-34(21)2)12-20(22)15-3-5-19(26)6-4-15/h3-11,14,20,22H,12-13H2,1-2H3.
What are the key properties of [3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 529.46 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 11191772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).