2-fluoro-2-methyl-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

C35H56F4N6O2 — CID 155710451

IUPAC2-fluoro-2-methyl-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
SMILESCC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)C(F)(F)F)CC2)c1.CC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)F)CC2)c1
InChIInChI=1S/C18H28F3N3O.C17H28FN3O/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;1-13(2)10-14-11-19-21(12-14)17(5)6-8-20(9-7-17)15(22)16(3,4)18/h11-13H,6-10H2,1-5H3;11-13H,6-10H2,1-5H3
InChIKeyUPRWKSQYZVBNEP-UHFFFAOYSA-N
MW668.87 g/mol
LogP7.18
Rot. Bonds8

About 2-fluoro-2-methyl-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

2-fluoro-2-methyl-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 155710451) has the molecular formula C35H56F4N6O2 and a molecular weight of 668.87 g/mol. Its IUPAC name is 2-fluoro-2-methyl-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.

Molecular Properties

Compound Name2-fluoro-2-methyl-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 CID155710451
Molecular FormulaC35H56F4N6O2
Molecular Weight668.87 g/mol
Exact Mass668.44
IUPAC Name2-fluoro-2-methyl-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
SMILESCC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)C(F)(F)F)CC2)c1.CC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)F)CC2)c1
InChIInChI=1S/C18H28F3N3O.C17H28FN3O/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;1-13(2)10-14-11-19-21(12-14)17(5)6-8-20(9-7-17)15(22)16(3,4)18/h11-13H,6-10H2,1-5H3;11-13H,6-10H2,1-5H3
InChIKeyUPRWKSQYZVBNEP-UHFFFAOYSA-N
XLogP7.18
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-2-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-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?
The IUPAC name of 2-fluoro-2-methyl-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 (CID 155710451) is 2-fluoro-2-methyl-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.
What is the SMILES notation for 2-fluoro-2-methyl-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?
The canonical SMILES for 2-fluoro-2-methyl-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 is CC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)C(F)(F)F)CC2)c1.CC(C)Cc1cnn(C2(C)CCN(C(=O)C(C)(C)F)CC2)c1.
What is the InChIKey of 2-fluoro-2-methyl-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?
The InChIKey is UPRWKSQYZVBNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O.C17H28FN3O/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;1-13(2)10-14-11-19-21(12-14)17(5)6-8-20(9-7-17)15(22)16(3,4)18/h11-13H,6-10H2,1-5H3;11-13H,6-10H2,1-5H3.
What are the key properties of 2-fluoro-2-methyl-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?
2-fluoro-2-methyl-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 668.87 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-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 is sourced from PubChem (CID 155710451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).