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

C21H24F3N3O3 — CID 17477979

IUPAC3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1OC
InChIInChI=1S/C21H24F3N3O3/c1-29-17-5-3-4-15(20(17)30-2)6-9-19(28)27-12-10-26(11-13-27)18-8-7-16(14-25-18)21(22,23)24/h3-5,7-8,14H,6,9-13H2,1-2H3
InChIKeyCCQWZAUWCLNKGP-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.40
Rot. Bonds6

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

3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 17477979) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID17477979
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1OC
InChIInChI=1S/C21H24F3N3O3/c1-29-17-5-3-4-15(20(17)30-2)6-9-19(28)27-12-10-26(11-13-27)18-8-7-16(14-25-18)21(22,23)24/h3-5,7-8,14H,6,9-13H2,1-2H3
InChIKeyCCQWZAUWCLNKGP-UHFFFAOYSA-N
XLogP3.40
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 17459527
4-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentan-1-one
CID 78772282
6-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110420719
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 78848115
[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl] nitrate
CID 71547228
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
2-(2-nitrophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 8504159
[2-(2-methoxyethoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55997456
3-methoxy-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 4877073
2-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772449
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(2,3-dimethoxyphenyl)propan-1-one
CID 55716290

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 17477979) is 3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is COc1cccc(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is CCQWZAUWCLNKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-29-17-5-3-4-15(20(17)30-2)6-9-19(28)27-12-10-26(11-13-27)18-8-7-16(14-25-18)21(22,23)24/h3-5,7-8,14H,6,9-13H2,1-2H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 423.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 17477979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).