N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide

C27H31FN4O2 — CID 11496335

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(C4(F)CCNCC4)cc3)cc2)CCCCC1
InChIInChI=1S/C27H31FN4O2/c28-26(14-17-30-18-15-26)23-10-8-21(9-11-23)20-4-6-22(7-5-20)24(33)32-27(12-2-1-3-13-27)25(34)31-19-16-29/h4-11,30H,1-3,12-15,17-19H2,(H,31,34)(H,32,33)
InChIKeyYWFBKMXYOUWUFR-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.97
Rot. Bonds6

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide (PubChem CID 11496335) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide
PubChem CID11496335
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(C4(F)CCNCC4)cc3)cc2)CCCCC1
InChIInChI=1S/C27H31FN4O2/c28-26(14-17-30-18-15-26)23-10-8-21(9-11-23)20-4-6-22(7-5-20)24(33)32-27(12-2-1-3-13-27)25(34)31-19-16-29/h4-11,30H,1-3,12-15,17-19H2,(H,31,34)(H,32,33)
InChIKeyYWFBKMXYOUWUFR-UHFFFAOYSA-N
XLogP3.97
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide (CID 11496335) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(C4(F)CCNCC4)cc3)cc2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide?
The InChIKey is YWFBKMXYOUWUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c28-26(14-17-30-18-15-26)23-10-8-21(9-11-23)20-4-6-22(7-5-20)24(33)32-27(12-2-1-3-13-27)25(34)31-19-16-29/h4-11,30H,1-3,12-15,17-19H2,(H,31,34)(H,32,33).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide has a molecular weight of 462.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-(4-fluoropiperidin-4-yl)phenyl]benzamide is sourced from PubChem (CID 11496335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).