2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

C13H16F3N3O2 — CID 52864108

IUPAC2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCC[C@H](C3OCCO3)C2)n1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-3-4-17-12(18-10)19-5-1-2-9(8-19)11-20-6-7-21-11/h3-4,9,11H,1-2,5-8H2/t9-/m0/s1
InChIKeyMODDXVXMXNOVCU-VIFPVBQESA-N
MW303.28 g/mol
LogP2.08
Rot. Bonds2

About 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 52864108) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID52864108
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCC[C@H](C3OCCO3)C2)n1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-3-4-17-12(18-10)19-5-1-2-9(8-19)11-20-6-7-21-11/h3-4,9,11H,1-2,5-8H2/t9-/m0/s1
InChIKeyMODDXVXMXNOVCU-VIFPVBQESA-N
XLogP2.08
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 52864108) is 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1ccnc(N2CCC[C@H](C3OCCO3)C2)n1.
What is the InChIKey of 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is MODDXVXMXNOVCU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)10-3-4-17-12(18-10)19-5-1-2-9(8-19)11-20-6-7-21-11/h3-4,9,11H,1-2,5-8H2/t9-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 303.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 52864108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).