3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide

C20H18ClN3O2 — CID 162690764

IUPAC3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cccc(Oc3ccc(Cl)cc3)c1)C2
InChIInChI=1S/C20H18ClN3O2/c21-14-4-7-16(8-5-14)26-17-3-1-2-13(10-17)20(25)23-18-11-15-6-9-19(18)24(15)12-22/h1-5,7-8,10,15,18-19H,6,9,11H2,(H,23,25)/t15-,18+,19+/m0/s1
InChIKeyKPUGPPFMGUWWPT-KFKAGJAMSA-N
MW367.84 g/mol
LogP3.95
Rot. Bonds4

About 3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide

3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 162690764) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID162690764
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cccc(Oc3ccc(Cl)cc3)c1)C2
InChIInChI=1S/C20H18ClN3O2/c21-14-4-7-16(8-5-14)26-17-3-1-2-13(10-17)20(25)23-18-11-15-6-9-19(18)24(15)12-22/h1-5,7-8,10,15,18-19H,6,9,11H2,(H,23,25)/t15-,18+,19+/m0/s1
InChIKeyKPUGPPFMGUWWPT-KFKAGJAMSA-N
XLogP3.95
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 162481849
phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate
CID 166027513
3-(4-chlorophenoxy)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
CID 110000319
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
CID 162690721
N-cyclopentyl-3-phenoxybenzamide
CID 2684460
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 162690629
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167844904
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 146382375
3-phenoxy-N-piperidin-4-ylbenzamide
CID 71730778
5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide
CID 167589219
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
CID 162690770
N-[(3S,4R)-3-hydroxyoxan-4-yl]-3-phenoxybenzamide
CID 91794686

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide (CID 162690764) is 3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cccc(Oc3ccc(Cl)cc3)c1)C2.
What is the InChIKey of 3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is KPUGPPFMGUWWPT-KFKAGJAMSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c21-14-4-7-16(8-5-14)26-17-3-1-2-13(10-17)20(25)23-18-11-15-6-9-19(18)24(15)12-22/h1-5,7-8,10,15,18-19H,6,9,11H2,(H,23,25)/t15-,18+,19+/m0/s1.
What are the key properties of 3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide?
3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 367.84 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 162690764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).