4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

C17H22F3N5 — CID 95226056

IUPAC4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
SMILESCCc1cn[nH]c1[C@H]1CCCN(c2nc(C(F)(F)F)nc(C)c2C)C1
InChIInChI=1S/C17H22F3N5/c1-4-12-8-21-24-14(12)13-6-5-7-25(9-13)15-10(2)11(3)22-16(23-15)17(18,19)20/h8,13H,4-7,9H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyODACMMOKPLQFRH-ZDUSSCGKSA-N
MW353.39 g/mol
LogP3.78
Rot. Bonds3

About 4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine (PubChem CID 95226056) has the molecular formula C17H22F3N5 and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
PubChem CID95226056
Molecular FormulaC17H22F3N5
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Name4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
SMILESCCc1cn[nH]c1[C@H]1CCCN(c2nc(C(F)(F)F)nc(C)c2C)C1
InChIInChI=1S/C17H22F3N5/c1-4-12-8-21-24-14(12)13-6-5-7-25(9-13)15-10(2)11(3)22-16(23-15)17(18,19)20/h8,13H,4-7,9H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyODACMMOKPLQFRH-ZDUSSCGKSA-N
XLogP3.78
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine (CID 95226056) is 4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine is CCc1cn[nH]c1[C@H]1CCCN(c2nc(C(F)(F)F)nc(C)c2C)C1.
What is the InChIKey of 4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine?
The InChIKey is ODACMMOKPLQFRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22F3N5/c1-4-12-8-21-24-14(12)13-6-5-7-25(9-13)15-10(2)11(3)22-16(23-15)17(18,19)20/h8,13H,4-7,9H2,1-3H3,(H,21,24)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine?
4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine has a molecular weight of 353.39 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 95226056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).