[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

C22H21F7N4O2 — CID 140659836

IUPAC[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC(N1C=CC1)n1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H21F7N4O2/c1-13(31-7-2-8-31)33-12-18(15-3-4-17(23)16(11-15)21(24,25)26)30-19(33)14-5-9-32(10-6-14)35-20(34)22(27,28)29/h2-4,7,11-14H,5-6,8-10H2,1H3
InChIKeyDTPHJNHVJNTSLX-UHFFFAOYSA-N
MW506.42 g/mol
LogP5.26
Rot. Bonds5

About [4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 140659836) has the molecular formula C22H21F7N4O2 and a molecular weight of 506.42 g/mol. Its IUPAC name is [4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID140659836
Molecular FormulaC22H21F7N4O2
Molecular Weight506.42 g/mol
Exact Mass506.16
IUPAC Name[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCC(N1C=CC1)n1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H21F7N4O2/c1-13(31-7-2-8-31)33-12-18(15-3-4-17(23)16(11-15)21(24,25)26)30-19(33)14-5-9-32(10-6-14)35-20(34)22(27,28)29/h2-4,7,11-14H,5-6,8-10H2,1H3
InChIKeyDTPHJNHVJNTSLX-UHFFFAOYSA-N
XLogP5.26
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 140659836) is [4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is CC(N1C=CC1)n1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is DTPHJNHVJNTSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7N4O2/c1-13(31-7-2-8-31)33-12-18(15-3-4-17(23)16(11-15)21(24,25)26)30-19(33)14-5-9-32(10-6-14)35-20(34)22(27,28)29/h2-4,7,11-14H,5-6,8-10H2,1H3.
What are the key properties of [4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 506.42 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140659836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).