N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide

C26H35F3N2O2 — CID 22251150

IUPACN-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2C(=O)N(CC(=O)N(c1ccccc1)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C26H35F3N2O2/c1-24(2)18-14-15-25(3,16-18)22(24)23(33)30(26(27,28)29)17-21(32)31(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4,6-7,10-11,18,20,22H,5,8-9,12-17H2,1-3H3
InChIKeyJPJHEWHBHKPNHR-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.16
Rot. Bonds5

About N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide

N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 22251150) has the molecular formula C26H35F3N2O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID22251150
Molecular FormulaC26H35F3N2O2
Molecular Weight464.57 g/mol
Exact Mass464.27
IUPAC NameN-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2C(=O)N(CC(=O)N(c1ccccc1)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C26H35F3N2O2/c1-24(2)18-14-15-25(3,16-18)22(24)23(33)30(26(27,28)29)17-21(32)31(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4,6-7,10-11,18,20,22H,5,8-9,12-17H2,1-3H3
InChIKeyJPJHEWHBHKPNHR-UHFFFAOYSA-N
XLogP6.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 22251150) is N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide is CC12CCC(C1)C(C)(C)C2C(=O)N(CC(=O)N(c1ccccc1)C1CCCCC1)C(F)(F)F.
What is the InChIKey of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JPJHEWHBHKPNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N2O2/c1-24(2)18-14-15-25(3,16-18)22(24)23(33)30(26(27,28)29)17-21(32)31(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4,6-7,10-11,18,20,22H,5,8-9,12-17H2,1-3H3.
What are the key properties of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide?
N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 22251150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).