1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide

C18H22FN5O — CID 46907704

IUPAC1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide
SMILESCN(C)c1cccc(-c2nc(N3CCC(C(N)=O)CC3)ncc2F)c1
InChIInChI=1S/C18H22FN5O/c1-23(2)14-5-3-4-13(10-14)16-15(19)11-21-18(22-16)24-8-6-12(7-9-24)17(20)25/h3-5,10-12H,6-9H2,1-2H3,(H2,20,25)
InChIKeyXCDATJSOJQGGRU-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.05
Rot. Bonds4

About 1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide

1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 46907704) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID46907704
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide
SMILESCN(C)c1cccc(-c2nc(N3CCC(C(N)=O)CC3)ncc2F)c1
InChIInChI=1S/C18H22FN5O/c1-23(2)14-5-3-4-13(10-14)16-15(19)11-21-18(22-16)24-8-6-12(7-9-24)17(20)25/h3-5,10-12H,6-9H2,1-2H3,(H2,20,25)
InChIKeyXCDATJSOJQGGRU-UHFFFAOYSA-N
XLogP2.05
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide (CID 46907704) is 1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide is CN(C)c1cccc(-c2nc(N3CCC(C(N)=O)CC3)ncc2F)c1.
What is the InChIKey of 1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is XCDATJSOJQGGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-23(2)14-5-3-4-13(10-14)16-15(19)11-21-18(22-16)24-8-6-12(7-9-24)17(20)25/h3-5,10-12H,6-9H2,1-2H3,(H2,20,25).
What are the key properties of 1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide?
1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)phenyl]-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46907704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).