3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide

C25H22ClN3O — CID 153212613

IUPAC3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide
SMILESN#Cc1ccccc1-c1ccc(C(=O)N(C2CC2)C2CCC3=C(C=NC3)C2)cc1Cl
InChIInChI=1S/C25H22ClN3O/c26-24-12-16(6-10-23(24)22-4-2-1-3-17(22)13-27)25(30)29(20-8-9-20)21-7-5-18-14-28-15-19(18)11-21/h1-4,6,10,12,15,20-21H,5,7-9,11,14H2
InChIKeyWMCDDNSMXVCTCE-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.42
Rot. Bonds4

About 3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide

3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide (PubChem CID 153212613) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is 3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide
PubChem CID153212613
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide
SMILESN#Cc1ccccc1-c1ccc(C(=O)N(C2CC2)C2CCC3=C(C=NC3)C2)cc1Cl
InChIInChI=1S/C25H22ClN3O/c26-24-12-16(6-10-23(24)22-4-2-1-3-17(22)13-27)25(30)29(20-8-9-20)21-7-5-18-14-28-15-19(18)11-21/h1-4,6,10,12,15,20-21H,5,7-9,11,14H2
InChIKeyWMCDDNSMXVCTCE-UHFFFAOYSA-N
XLogP5.42
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide?
The IUPAC name of 3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide (CID 153212613) is 3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide.
What is the SMILES notation for 3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide?
The canonical SMILES for 3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide is N#Cc1ccccc1-c1ccc(C(=O)N(C2CC2)C2CCC3=C(C=NC3)C2)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide?
The InChIKey is WMCDDNSMXVCTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O/c26-24-12-16(6-10-23(24)22-4-2-1-3-17(22)13-27)25(30)29(20-8-9-20)21-7-5-18-14-28-15-19(18)11-21/h1-4,6,10,12,15,20-21H,5,7-9,11,14H2.
What are the key properties of 3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide?
3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide has a molecular weight of 415.92 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-cyanophenyl)-N-cyclopropyl-N-(4,5,6,7-tetrahydro-1H-isoindol-5-yl)benzamide is sourced from PubChem (CID 153212613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).