3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

C20H20F5N3O2 — CID 78848115

IUPAC3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)F)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F5N3O2/c21-19(22)30-16-5-1-14(2-6-16)3-8-18(29)28-11-9-27(10-12-28)17-7-4-15(13-26-17)20(23,24)25/h1-2,4-7,13,19H,3,8-12H2
InChIKeyLUKCPQDNWBYMQG-UHFFFAOYSA-N
MW429.39 g/mol
LogP3.98
Rot. Bonds6

About 3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 78848115) has the molecular formula C20H20F5N3O2 and a molecular weight of 429.39 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID78848115
Molecular FormulaC20H20F5N3O2
Molecular Weight429.39 g/mol
Exact Mass429.15
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)F)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F5N3O2/c21-19(22)30-16-5-1-14(2-6-16)3-8-18(29)28-11-9-27(10-12-28)17-7-4-15(13-26-17)20(23,24)25/h1-2,4-7,13,19H,3,8-12H2
InChIKeyLUKCPQDNWBYMQG-UHFFFAOYSA-N
XLogP3.98
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
3-cyclopentyl-1-[4-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperazin-1-yl]propan-1-one
CID 78851506
2-(4-chlorophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772499
2-(4-propan-2-ylphenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 27809887
[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
CID 71547228
3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 17477979
1-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119166789
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 56510813
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 55733510

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 78848115) is 3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is O=C(CCc1ccc(OC(F)F)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is LUKCPQDNWBYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N3O2/c21-19(22)30-16-5-1-14(2-6-16)3-8-18(29)28-11-9-27(10-12-28)17-7-4-15(13-26-17)20(23,24)25/h1-2,4-7,13,19H,3,8-12H2.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 429.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 78848115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).