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

C20H28F3N5O — CID 126891000

IUPAC3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CCC(N2CCC(N(c3cc(C(F)(F)F)ncn3)C3CC3)CC2)C1=O
InChIInChI=1S/C20H28F3N5O/c1-13(2)27-10-7-16(19(27)29)26-8-5-15(6-9-26)28(14-3-4-14)18-11-17(20(21,22)23)24-12-25-18/h11-16H,3-10H2,1-2H3
InChIKeyZSDQDEGJKDTZLO-UHFFFAOYSA-N
MW411.47 g/mol
LogP2.94
Rot. Bonds5

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

3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 126891000) has the molecular formula C20H28F3N5O and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID126891000
Molecular FormulaC20H28F3N5O
Molecular Weight411.47 g/mol
Exact Mass411.22
IUPAC Name3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CCC(N2CCC(N(c3cc(C(F)(F)F)ncn3)C3CC3)CC2)C1=O
InChIInChI=1S/C20H28F3N5O/c1-13(2)27-10-7-16(19(27)29)26-8-5-15(6-9-26)28(14-3-4-14)18-11-17(20(21,22)23)24-12-25-18/h11-16H,3-10H2,1-2H3
InChIKeyZSDQDEGJKDTZLO-UHFFFAOYSA-N
XLogP2.94
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.94
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-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one (CID 126891000) is 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CCC(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-propan-2-ylpyrrolidin-2-one?
The InChIKey is ZSDQDEGJKDTZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O/c1-13(2)27-10-7-16(19(27)29)26-8-5-15(6-9-26)28(14-3-4-14)18-11-17(20(21,22)23)24-12-25-18/h11-16H,3-10H2,1-2H3.
What are the key properties of 3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
3-[4-[cyclopropyl-[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 411.47 g/mol, XLogP of 2.94, 5 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-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 126891000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).