1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one

C20H26F3N5O3 — CID 126889635

IUPAC1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(C2CCOCC2)C1)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C20H26F3N5O3/c21-20(22,23)16-10-17(25-12-24-16)26-14-1-5-27(6-2-14)19(30)13-9-18(29)28(11-13)15-3-7-31-8-4-15/h10,12-15H,1-9,11H2,(H,24,25,26)
InChIKeyPHAIBJWWIYDIKA-UHFFFAOYSA-N
MW441.45 g/mol
LogP1.93
Rot. Bonds4

About 1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one

1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 126889635) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID126889635
Molecular FormulaC20H26F3N5O3
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Name1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(C2CCOCC2)C1)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C20H26F3N5O3/c21-20(22,23)16-10-17(25-12-24-16)26-14-1-5-27(6-2-14)19(30)13-9-18(29)28(11-13)15-3-7-31-8-4-15/h10,12-15H,1-9,11H2,(H,24,25,26)
InChIKeyPHAIBJWWIYDIKA-UHFFFAOYSA-N
XLogP1.93
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

N-cycloheptyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892455
N-[(oxolan-2-yl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892475
N-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809779
1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(tetrahydrofuran-2-ylmethyl)piperidine-4-carboxamide
CID 91809782
N-[(1R,3S)-3-isopropyl-3-(4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-ylcarbonyl)cyclopentyl]-3-methyltetrahydro-2H-pyran-4-amine
CID 11641573
(5S)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one
CID 57970835
(5R)-2-(oxan-4-yl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[4.5]decan-1-one
CID 58653420
1-[1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]pyrrolidine-3-carboxamide
CID 69180380
[3-(Aminomethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 69180381
[(3R)-3-[[(3S)-3-methyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91594432
2-[6-(Trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 121314055
Pyrrolidin-1-yl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 126614231

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one (CID 126889635) is 1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one is O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is PHAIBJWWIYDIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O3/c21-20(22,23)16-10-17(25-12-24-16)26-14-1-5-27(6-2-14)19(30)13-9-18(29)28(11-13)15-3-7-31-8-4-15/h10,12-15H,1-9,11H2,(H,24,25,26).
What are the key properties of 1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one?
1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 441.45 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 126889635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).