N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide

C22H21F3N2O2 — CID 11350170

IUPACN-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1c1ccccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)29-16-11-9-15(10-12-16)17-5-1-2-6-18(17)19-7-3-4-8-20(19)21(28)27-14-13-26/h1-2,5-6,9-12,19-20H,3-4,7-8,14H2,(H,27,28)
InChIKeyKYOSBHBTZPCTCE-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.17
Rot. Bonds5

About N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide

N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 11350170) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide
PubChem CID11350170
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC NameN-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1c1ccccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)29-16-11-9-15(10-12-16)17-5-1-2-6-18(17)19-7-3-4-8-20(19)21(28)27-14-13-26/h1-2,5-6,9-12,19-20H,3-4,7-8,14H2,(H,27,28)
InChIKeyKYOSBHBTZPCTCE-UHFFFAOYSA-N
XLogP5.17
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide (CID 11350170) is N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide is N#CCNC(=O)C1CCCCC1c1ccccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is KYOSBHBTZPCTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)29-16-11-9-15(10-12-16)17-5-1-2-6-18(17)19-7-3-4-8-20(19)21(28)27-14-13-26/h1-2,5-6,9-12,19-20H,3-4,7-8,14H2,(H,27,28).
What are the key properties of N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide?
N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 402.42 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[2-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11350170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).