N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide

C31H39FN2O2 — CID 22741468

IUPACN-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2C(=O)N(CC(=O)N(c1ccccc1)C1CCCCC1)c1ccccc1F
InChIInChI=1S/C31H39FN2O2/c1-30(2)22-18-19-31(3,20-22)28(30)29(36)33(26-17-11-10-16-25(26)32)21-27(35)34(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4,6-7,10-13,16-17,22,24,28H,5,8-9,14-15,18-21H2,1-3H3
InChIKeyHWEIWWVDRZULAK-UHFFFAOYSA-N
MW490.66 g/mol
LogP6.99
Rot. Bonds6

About N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide

N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 22741468) has the molecular formula C31H39FN2O2 and a molecular weight of 490.66 g/mol. Its IUPAC name is N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID22741468
Molecular FormulaC31H39FN2O2
Molecular Weight490.66 g/mol
Exact Mass490.30
IUPAC NameN-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2C(=O)N(CC(=O)N(c1ccccc1)C1CCCCC1)c1ccccc1F
InChIInChI=1S/C31H39FN2O2/c1-30(2)22-18-19-31(3,20-22)28(30)29(36)33(26-17-11-10-16-25(26)32)21-27(35)34(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4,6-7,10-13,16-17,22,24,28H,5,8-9,14-15,18-21H2,1-3H3
InChIKeyHWEIWWVDRZULAK-UHFFFAOYSA-N
XLogP6.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide (CID 22741468) is N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide is CC12CCC(C1)C(C)(C)C2C(=O)N(CC(=O)N(c1ccccc1)C1CCCCC1)c1ccccc1F.
What is the InChIKey of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HWEIWWVDRZULAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O2/c1-30(2)22-18-19-31(3,20-22)28(30)29(36)33(26-17-11-10-16-25(26)32)21-27(35)34(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4,6-7,10-13,16-17,22,24,28H,5,8-9,14-15,18-21H2,1-3H3.
What are the key properties of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
N-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 490.66 g/mol, XLogP of 6.99, 6 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]-N-(2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 22741468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).