4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

C22H32F3N5 — CID 174339530

IUPAC4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESCC1CN(C)N=C1C1CCN(c2cc(C3CC(C)C(C)C3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C22H32F3N5/c1-13-9-17(10-14(13)2)18-11-19(27-21(26-18)22(23,24)25)30-7-5-16(6-8-30)20-15(3)12-29(4)28-20/h11,13-17H,5-10,12H2,1-4H3
InChIKeyQMSSQKPLQSEVGG-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.80
Rot. Bonds3

About 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 174339530) has the molecular formula C22H32F3N5 and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
PubChem CID174339530
Molecular FormulaC22H32F3N5
Molecular Weight423.53 g/mol
Exact Mass423.26
IUPAC Name4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESCC1CN(C)N=C1C1CCN(c2cc(C3CC(C)C(C)C3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C22H32F3N5/c1-13-9-17(10-14(13)2)18-11-19(27-21(26-18)22(23,24)25)30-7-5-16(6-8-30)20-15(3)12-29(4)28-20/h11,13-17H,5-10,12H2,1-4H3
InChIKeyQMSSQKPLQSEVGG-UHFFFAOYSA-N
XLogP4.80
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine (CID 174339530) is 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine is CC1CN(C)N=C1C1CCN(c2cc(C3CC(C)C(C)C3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is QMSSQKPLQSEVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N5/c1-13-9-17(10-14(13)2)18-11-19(27-21(26-18)22(23,24)25)30-7-5-16(6-8-30)20-15(3)12-29(4)28-20/h11,13-17H,5-10,12H2,1-4H3.
What are the key properties of 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine?
4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 423.53 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylcyclopentyl)-6-[4-(2,4-dimethyl-3,4-dihydropyrazol-5-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 174339530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).