[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C14H17F3N4O — CID 95321382

IUPAC[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1C[C@H]1C(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H17F3N4O/c1-9-8-10(9)12(22)20-4-6-21(7-5-20)13-18-3-2-11(19-13)14(15,16)17/h2-3,9-10H,4-8H2,1H3/t9-,10-/m1/s1
InChIKeyLTXIIHZYGJCOOP-NXEZZACHSA-N
MW314.31 g/mol
LogP1.80
Rot. Bonds2

About [(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 95321382) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is [(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID95321382
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1C[C@H]1C(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H17F3N4O/c1-9-8-10(9)12(22)20-4-6-21(7-5-20)13-18-3-2-11(19-13)14(15,16)17/h2-3,9-10H,4-8H2,1H3/t9-,10-/m1/s1
InChIKeyLTXIIHZYGJCOOP-NXEZZACHSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 95321382) is [(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is C[C@@H]1C[C@H]1C(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of [(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is LTXIIHZYGJCOOP-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17F3N4O/c1-9-8-10(9)12(22)20-4-6-21(7-5-20)13-18-3-2-11(19-13)14(15,16)17/h2-3,9-10H,4-8H2,1H3/t9-,10-/m1/s1.
What are the key properties of [(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 314.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 95321382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).