N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide

C28H31FN2O3 — CID 1490264

IUPACN-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
SMILESCc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccc2F)CCC(C)CC1
InChIInChI=1S/C28H31FN2O3/c1-19-13-15-28(16-14-19,27(33)30-25-20(2)8-6-9-21(25)3)31(18-22-10-7-17-34-22)26(32)23-11-4-5-12-24(23)29/h4-12,17,19H,13-16,18H2,1-3H3,(H,30,33)
InChIKeyAAYHROOMZXXWGP-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.27
Rot. Bonds6

About N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide

N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide (PubChem CID 1490264) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
PubChem CID1490264
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC NameN-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
SMILESCc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccc2F)CCC(C)CC1
InChIInChI=1S/C28H31FN2O3/c1-19-13-15-28(16-14-19,27(33)30-25-20(2)8-6-9-21(25)3)31(18-22-10-7-17-34-22)26(32)23-11-4-5-12-24(23)29/h4-12,17,19H,13-16,18H2,1-3H3,(H,30,33)
InChIKeyAAYHROOMZXXWGP-UHFFFAOYSA-N
XLogP6.27
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide
CID 1000389
N-[1-[(4-bromophenyl)carbamoyl]cyclohexyl]-N-(furan-2-ylmethyl)-2-hydroxybenzamide
CID 1273056
N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4097270
N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclohexyl]-2-fluorobenzamide
CID 1494005
2-fluoro-N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
CID 19244099
1-N-(furan-2-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974641
N-[(3S)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 7379163
3-[(2-fluorobenzoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 92745650
2-fluoro-N-(2-fluoro-6-methylphenyl)benzamide
CID 115909344
2-[cyclopropyl(furan-2-ylmethyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 34218990
4-N-(2,6-difluorophenyl)-1-N-(furan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147874
N-(2-cyclohexylethyl)-2-[(2-fluorobenzoyl)amino]-N,3-dimethylbenzamide
CID 86878946

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide (CID 1490264) is N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide is Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccc2F)CCC(C)CC1.
What is the InChIKey of N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide?
The InChIKey is AAYHROOMZXXWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-19-13-15-28(16-14-19,27(33)30-25-20(2)8-6-9-21(25)3)31(18-22-10-7-17-34-22)26(32)23-11-4-5-12-24(23)29/h4-12,17,19H,13-16,18H2,1-3H3,(H,30,33).
What are the key properties of N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide?
N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide has a molecular weight of 462.57 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-2-fluoro-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 1490264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).