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

C19H23ClN4O — CID 90654577

IUPAC(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESCc1nccc(N2CCC[C@@H](C(=O)NCCc3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C19H23ClN4O/c1-14-21-11-9-18(23-14)24-12-2-3-16(13-24)19(25)22-10-8-15-4-6-17(20)7-5-15/h4-7,9,11,16H,2-3,8,10,12-13H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyJUPRRGMZRSUAOX-MRXNPFEDSA-N
MW358.87 g/mol
LogP3.01
Rot. Bonds5

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

(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 90654577) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is (3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID90654577
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESCc1nccc(N2CCC[C@@H](C(=O)NCCc3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C19H23ClN4O/c1-14-21-11-9-18(23-14)24-12-2-3-16(13-24)19(25)22-10-8-15-4-6-17(20)7-5-15/h4-7,9,11,16H,2-3,8,10,12-13H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyJUPRRGMZRSUAOX-MRXNPFEDSA-N
XLogP3.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)methanone
CID 11741361
6-(2,6-dichlorophenyl)-2-(ethylamino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327869
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 23
CID 5327870
6-(2,6-dichlorophenyl)-2-{[3-(diethylamino)propyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327876
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(4-methylpiperazin-1-yl)propyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327878
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 32
CID 5327879
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 33
CID 5327880
2-amino-6-(2,6-dichlorophenyl)-8-isobutyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328628
(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 46870040
Akt-IN-13
CID 154663213
2-[4-(4-Chlorobenzoyl)piperazin-1-yl]pyrimidine
CID 727060
(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
CID 60194087

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide (CID 90654577) is (3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide is Cc1nccc(N2CCC[C@@H](C(=O)NCCc3ccc(Cl)cc3)C2)n1.
What is the InChIKey of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is JUPRRGMZRSUAOX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-14-21-11-9-18(23-14)24-12-2-3-16(13-24)19(25)22-10-8-15-4-6-17(20)7-5-15/h4-7,9,11,16H,2-3,8,10,12-13H2,1H3,(H,22,25)/t16-/m1/s1.
What are the key properties of (3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide?
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 358.87 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-chlorophenyl)ethyl]-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90654577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).