3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one

C18H24F3N5O — CID 126891007

IUPAC3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(N2CCC(N(c3cc(C(F)(F)F)ncn3)C3CC3)CC2)C1=O
InChIInChI=1S/C18H24F3N5O/c1-24-7-6-14(17(24)27)25-8-4-13(5-9-25)26(12-2-3-12)16-10-15(18(19,20)21)22-11-23-16/h10-14H,2-9H2,1H3
InChIKeyFBMOSYFJSKRELG-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.16
Rot. Bonds4

About 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one

3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 126891007) has the molecular formula C18H24F3N5O and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one
PubChem CID126891007
Molecular FormulaC18H24F3N5O
Molecular Weight383.42 g/mol
Exact Mass383.19
IUPAC Name3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(N2CCC(N(c3cc(C(F)(F)F)ncn3)C3CC3)CC2)C1=O
InChIInChI=1S/C18H24F3N5O/c1-24-7-6-14(17(24)27)25-8-4-13(5-9-25)26(12-2-3-12)16-10-15(18(19,20)21)22-11-23-16/h10-14H,2-9H2,1H3
InChIKeyFBMOSYFJSKRELG-UHFFFAOYSA-N
XLogP2.16
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one (CID 126891007) is 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one is CN1CCC(N2CCC(N(c3cc(C(F)(F)F)ncn3)C3CC3)CC2)C1=O.
What is the InChIKey of 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is FBMOSYFJSKRELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O/c1-24-7-6-14(17(24)27)25-8-4-13(5-9-25)26(12-2-3-12)16-10-15(18(19,20)21)22-11-23-16/h10-14H,2-9H2,1H3.
What are the key properties of 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one?
3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 383.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 126891007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).