(3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide

C20H22FN5O — CID 90654580

IUPAC(3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1nc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)ncc1F
InChIInChI=1S/C20H22FN5O/c1-14-18(21)12-24-20(25-14)26-10-2-3-17(13-26)19(27)23-9-8-15-4-6-16(11-22)7-5-15/h4-7,12,17H,2-3,8-10,13H2,1H3,(H,23,27)/t17-/m1/s1
InChIKeyUPLHOFGXQVHXHZ-QGZVFWFLSA-N
MW367.43 g/mol
LogP2.37
Rot. Bonds5

About (3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide

(3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 90654580) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is (3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID90654580
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name(3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1nc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)ncc1F
InChIInChI=1S/C20H22FN5O/c1-14-18(21)12-24-20(25-14)26-10-2-3-17(13-26)19(27)23-9-8-15-4-6-16(11-22)7-5-15/h4-7,12,17H,2-3,8-10,13H2,1H3,(H,23,27)/t17-/m1/s1
InChIKeyUPLHOFGXQVHXHZ-QGZVFWFLSA-N
XLogP2.37
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide (CID 90654580) is (3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide is Cc1nc(N2CCC[C@@H](C(=O)NCCc3ccc(C#N)cc3)C2)ncc1F.
What is the InChIKey of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is UPLHOFGXQVHXHZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-14-18(21)12-24-20(25-14)26-10-2-3-17(13-26)19(27)23-9-8-15-4-6-16(11-22)7-5-15/h4-7,12,17H,2-3,8-10,13H2,1H3,(H,23,27)/t17-/m1/s1.
What are the key properties of (3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-cyanophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90654580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).