(3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide

C16H19ClN4O2 — CID 95151655

IUPAC(3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C(N)=O)CN1CC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H19ClN4O2/c1-10-2-3-12(16(19)23)8-21(10)9-15(22)20-13-5-4-11(7-18)14(17)6-13/h4-6,10,12H,2-3,8-9H2,1H3,(H2,19,23)(H,20,22)/t10-,12-/m1/s1
InChIKeyYPVCEZMRPSJDPY-ZYHUDNBSSA-N
MW334.81 g/mol
LogP1.74
Rot. Bonds4

About (3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide

(3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide (PubChem CID 95151655) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is (3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide
PubChem CID95151655
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name(3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](C(N)=O)CN1CC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H19ClN4O2/c1-10-2-3-12(16(19)23)8-21(10)9-15(22)20-13-5-4-11(7-18)14(17)6-13/h4-6,10,12H,2-3,8-9H2,1H3,(H2,19,23)(H,20,22)/t10-,12-/m1/s1
InChIKeyYPVCEZMRPSJDPY-ZYHUDNBSSA-N
XLogP1.74
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2514707
N-(3-chloro-4-cyanophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 115316750
N-(3-chloro-4-cyanophenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]acetamide
CID 110881591
N-(3-chloro-4-cyanophenyl)-2-(4-methyl-2,5-dioxo-3-phenylimidazolidin-1-yl)acetamide
CID 46696995
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435
N-(3-chloro-4-cyanophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60966755
N-(3-chloro-4-cyanophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62372959
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873
N-(3-chloro-4-cyanophenyl)-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63264026
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 2117238
N-(3,4-dichlorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2697918
(3R,6R)-6-methyl-1-[2-oxo-2-(phenylcarbamoylamino)ethyl]piperidine-3-carboxamide
CID 95336199

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide (CID 95151655) is (3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide is C[C@@H]1CC[C@@H](C(N)=O)CN1CC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of (3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is YPVCEZMRPSJDPY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-10-2-3-12(16(19)23)8-21(10)9-15(22)20-13-5-4-11(7-18)14(17)6-13/h4-6,10,12H,2-3,8-9H2,1H3,(H2,19,23)(H,20,22)/t10-,12-/m1/s1.
What are the key properties of (3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide?
(3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 334.81 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95151655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).