N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide

C17H17F4N3O4 — CID 54073691

IUPACN'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide
SMILESN#CC1(c2ccc(OC(F)F)c(OC(F)F)c2)CCC(NC(=O)C(N)=O)CC1
InChIInChI=1S/C17H17F4N3O4/c18-15(19)27-11-2-1-9(7-12(11)28-16(20)21)17(8-22)5-3-10(4-6-17)24-14(26)13(23)25/h1-2,7,10,15-16H,3-6H2,(H2,23,25)(H,24,26)
InChIKeyMIFUPWHTMHPMGW-UHFFFAOYSA-N
MW403.33 g/mol
LogP2.19
Rot. Bonds6

About N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide

N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide (PubChem CID 54073691) has the molecular formula C17H17F4N3O4 and a molecular weight of 403.33 g/mol. Its IUPAC name is N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide.

Molecular Properties

Compound NameN'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide
PubChem CID54073691
Molecular FormulaC17H17F4N3O4
Molecular Weight403.33 g/mol
Exact Mass403.12
IUPAC NameN'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide
SMILESN#CC1(c2ccc(OC(F)F)c(OC(F)F)c2)CCC(NC(=O)C(N)=O)CC1
InChIInChI=1S/C17H17F4N3O4/c18-15(19)27-11-2-1-9(7-12(11)28-16(20)21)17(8-22)5-3-10(4-6-17)24-14(26)13(23)25/h1-2,7,10,15-16H,3-6H2,(H2,23,25)(H,24,26)
InChIKeyMIFUPWHTMHPMGW-UHFFFAOYSA-N
XLogP2.19
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide?
The IUPAC name of N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide (CID 54073691) is N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide.
What is the SMILES notation for N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide?
The canonical SMILES for N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide is N#CC1(c2ccc(OC(F)F)c(OC(F)F)c2)CCC(NC(=O)C(N)=O)CC1.
What is the InChIKey of N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide?
The InChIKey is MIFUPWHTMHPMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O4/c18-15(19)27-11-2-1-9(7-12(11)28-16(20)21)17(8-22)5-3-10(4-6-17)24-14(26)13(23)25/h1-2,7,10,15-16H,3-6H2,(H2,23,25)(H,24,26).
What are the key properties of N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide?
N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide has a molecular weight of 403.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3,4-bis(difluoromethoxy)phenyl]-4-cyanocyclohexyl]oxamide is sourced from PubChem (CID 54073691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).