5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one

C10H11F3IN3O — CID 137015676

IUPAC5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC(C(F)(F)F)C2)c1I
InChIInChI=1S/C10H11F3IN3O/c11-10(12,13)6-2-1-3-17(4-6)8-7(14)9(18)16-5-15-8/h5-6H,1-4H2,(H,15,16,18)
InChIKeyNVPFBASWOBUSFB-UHFFFAOYSA-N
MW373.12 g/mol
LogP2.15
Rot. Bonds1

About 5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one

5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 137015676) has the molecular formula C10H11F3IN3O and a molecular weight of 373.12 g/mol. Its IUPAC name is 5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID137015676
Molecular FormulaC10H11F3IN3O
Molecular Weight373.12 g/mol
Exact Mass372.99
IUPAC Name5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC(C(F)(F)F)C2)c1I
InChIInChI=1S/C10H11F3IN3O/c11-10(12,13)6-2-1-3-17(4-6)8-7(14)9(18)16-5-15-8/h5-6H,1-4H2,(H,15,16,18)
InChIKeyNVPFBASWOBUSFB-UHFFFAOYSA-N
XLogP2.15
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.12
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136487742
5-fluoro-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 136487790
4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 173528079
5-iodo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957055
5-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957962
5-iodo-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957963
4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957965
5-amino-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136990019
5-chloro-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137009786
5-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137009791
5-bromo-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137015677
4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805349

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one (CID 137015676) is 5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCC(C(F)(F)F)C2)c1I.
What is the InChIKey of 5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is NVPFBASWOBUSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3IN3O/c11-10(12,13)6-2-1-3-17(4-6)8-7(14)9(18)16-5-15-8/h5-6H,1-4H2,(H,15,16,18).
What are the key properties of 5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one?
5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 373.12 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137015676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).