(3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide

C12H15ClN4O2 — CID 172908599

IUPAC(3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)Cc2ncncc2Cl)C1
InChIInChI=1S/C12H15ClN4O2/c13-9-5-15-7-16-10(9)4-11(18)17-3-1-2-8(6-17)12(14)19/h5,7-8H,1-4,6H2,(H2,14,19)/t8-/m0/s1
InChIKeyFLCFQJGWJJRWLD-QMMMGPOBSA-N
MW282.73 g/mol
LogP0.40
Rot. Bonds3

About (3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide

(3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide (PubChem CID 172908599) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is (3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide
PubChem CID172908599
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name(3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)Cc2ncncc2Cl)C1
InChIInChI=1S/C12H15ClN4O2/c13-9-5-15-7-16-10(9)4-11(18)17-3-1-2-8(6-17)12(14)19/h5,7-8H,1-4,6H2,(H2,14,19)/t8-/m0/s1
InChIKeyFLCFQJGWJJRWLD-QMMMGPOBSA-N
XLogP0.40
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide (CID 172908599) is (3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(C(=O)Cc2ncncc2Cl)C1.
What is the InChIKey of (3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide?
The InChIKey is FLCFQJGWJJRWLD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c13-9-5-15-7-16-10(9)4-11(18)17-3-1-2-8(6-17)12(14)19/h5,7-8H,1-4,6H2,(H2,14,19)/t8-/m0/s1.
What are the key properties of (3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide?
(3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide has a molecular weight of 282.73 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(5-chloropyrimidin-4-yl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 172908599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).