1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C22H23F3N4O — CID 134229125

IUPAC1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)CCn2cccn2)C1
InChIInChI=1S/C22H23F3N4O/c1-15-12-16(14-28(13-15)20(30)7-11-29-10-3-9-27-29)17-5-6-19(22(23,24)25)21-18(17)4-2-8-26-21/h2-6,8-10,15-16H,7,11-14H2,1H3/t15-,16-/m1/s1
InChIKeyKEVRYSLPYCNVMJ-HZPDHXFCSA-N
MW416.45 g/mol
LogP4.49
Rot. Bonds4

About 1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 134229125) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID134229125
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)CCn2cccn2)C1
InChIInChI=1S/C22H23F3N4O/c1-15-12-16(14-28(13-15)20(30)7-11-29-10-3-9-27-29)17-5-6-19(22(23,24)25)21-18(17)4-2-8-26-21/h2-6,8-10,15-16H,7,11-14H2,1H3/t15-,16-/m1/s1
InChIKeyKEVRYSLPYCNVMJ-HZPDHXFCSA-N
XLogP4.49
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 49781043
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 134229125) is 1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is C[C@@H]1C[C@@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)CCn2cccn2)C1.
What is the InChIKey of 1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is KEVRYSLPYCNVMJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-15-12-16(14-28(13-15)20(30)7-11-29-10-3-9-27-29)17-5-6-19(22(23,24)25)21-18(17)4-2-8-26-21/h2-6,8-10,15-16H,7,11-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 416.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 134229125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).