1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C22H26F3N3O2 — CID 26331996

IUPAC1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H26F3N3O2/c1-14-19(15(2)27(3)26-14)9-10-20(29)28-11-5-7-17(13-28)21(30)16-6-4-8-18(12-16)22(23,24)25/h4,6,8,12,17H,5,7,9-11,13H2,1-3H3/t17-/m1/s1
InChIKeyJLWDMQJTALKSNH-QGZVFWFLSA-N
MW421.46 g/mol
LogP4.11
Rot. Bonds5

About 1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 26331996) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID26331996
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H26F3N3O2/c1-14-19(15(2)27(3)26-14)9-10-20(29)28-11-5-7-17(13-28)21(30)16-6-4-8-18(12-16)22(23,24)25/h4,6,8,12,17H,5,7,9-11,13H2,1-3H3/t17-/m1/s1
InChIKeyJLWDMQJTALKSNH-QGZVFWFLSA-N
XLogP4.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42525412
3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97200814
3-(2-methoxyphenyl)-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 45171215
methyl 5-oxo-5-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]pentanoate
CID 45240231
1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 45172362
[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45249229
[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42392398
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 129396875
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29258112
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45206649
oxan-4-yl-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methanone
CID 42565887

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 26331996) is 1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is JLWDMQJTALKSNH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-14-19(15(2)27(3)26-14)9-10-20(29)28-11-5-7-17(13-28)21(30)16-6-4-8-18(12-16)22(23,24)25/h4,6,8,12,17H,5,7,9-11,13H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 421.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 26331996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).