3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide

C18H23F3N6O — CID 91631408

IUPAC3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCc1cc(C)n(CCC(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)n1
InChIInChI=1S/C18H23F3N6O/c1-12-9-13(2)27(25-12)8-5-17(28)24-14-3-6-26(7-4-14)16-10-15(18(19,20)21)22-11-23-16/h9-11,14H,3-8H2,1-2H3,(H,24,28)
InChIKeyVOPGMZBWBFAUNM-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.48
Rot. Bonds5

About 3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide

3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide (PubChem CID 91631408) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
PubChem CID91631408
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCc1cc(C)n(CCC(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)n1
InChIInChI=1S/C18H23F3N6O/c1-12-9-13(2)27(25-12)8-5-17(28)24-14-3-6-26(7-4-14)16-10-15(18(19,20)21)22-11-23-16/h9-11,14H,3-8H2,1-2H3,(H,24,28)
InChIKeyVOPGMZBWBFAUNM-UHFFFAOYSA-N
XLogP2.48
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide (CID 91631408) is 3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide is Cc1cc(C)n(CCC(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The InChIKey is VOPGMZBWBFAUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-12-9-13(2)27(25-12)8-5-17(28)24-14-3-6-26(7-4-14)16-10-15(18(19,20)21)22-11-23-16/h9-11,14H,3-8H2,1-2H3,(H,24,28).
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide?
3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide has a molecular weight of 396.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 91631408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).