3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one

C18H28F3N3O — CID 155710453

IUPAC3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)C(F)(F)F)CC2)c1
InChIInChI=1S/C18H28F3N3O/c1-13(2)10-14-11-22-24(12-14)17(5)6-8-23(9-7-17)15(25)16(3,4)18(19,20)21/h11-13H,6-10H2,1-5H3
InChIKeyYUDKSGMPMKUASW-UHFFFAOYSA-N
MW359.44 g/mol
LogP4.01
Rot. Bonds4

About 3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 155710453) has the molecular formula C18H28F3N3O and a molecular weight of 359.44 g/mol. Its IUPAC name is 3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
PubChem CID155710453
Molecular FormulaC18H28F3N3O
Molecular Weight359.44 g/mol
Exact Mass359.22
IUPAC Name3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)C(F)(F)F)CC2)c1
InChIInChI=1S/C18H28F3N3O/c1-13(2)10-14-11-22-24(12-14)17(5)6-8-23(9-7-17)15(25)16(3,4)18(19,20)21/h11-13H,6-10H2,1-5H3
InChIKeyYUDKSGMPMKUASW-UHFFFAOYSA-N
XLogP4.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one (CID 155710453) is 3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one is CC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)C(F)(F)F)CC2)c1.
What is the InChIKey of 3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is YUDKSGMPMKUASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O/c1-13(2)10-14-11-22-24(12-14)17(5)6-8-23(9-7-17)15(25)16(3,4)18(19,20)21/h11-13H,6-10H2,1-5H3.
What are the key properties of 3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 359.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2,2-dimethyl-1-[4-methyl-4-[4-(2-methylpropyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 155710453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).