2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide

C24H28Cl2N2O2 — CID 40738067

IUPAC2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
SMILESCC1(C)C[C@H](NC(=O)c2ccccc2Cl)C[C@](C)(CNC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C24H28Cl2N2O2/c1-23(2)12-16(28-22(30)18-9-5-7-11-20(18)26)13-24(3,14-23)15-27-21(29)17-8-4-6-10-19(17)25/h4-11,16H,12-15H2,1-3H3,(H,27,29)(H,28,30)/t16-,24-/m0/s1
InChIKeyNBCPDNQJZGBUMD-FYSMJZIKSA-N
MW447.41 g/mol
LogP5.74
Rot. Bonds5

About 2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide

2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide (PubChem CID 40738067) has the molecular formula C24H28Cl2N2O2 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
PubChem CID40738067
Molecular FormulaC24H28Cl2N2O2
Molecular Weight447.41 g/mol
Exact Mass446.15
IUPAC Name2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide
SMILESCC1(C)C[C@H](NC(=O)c2ccccc2Cl)C[C@](C)(CNC(=O)c2ccccc2Cl)C1
InChIInChI=1S/C24H28Cl2N2O2/c1-23(2)12-16(28-22(30)18-9-5-7-11-20(18)26)13-24(3,14-23)15-27-21(29)17-8-4-6-10-19(17)25/h4-11,16H,12-15H2,1-3H3,(H,27,29)(H,28,30)/t16-,24-/m0/s1
InChIKeyNBCPDNQJZGBUMD-FYSMJZIKSA-N
XLogP5.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide (CID 40738067) is 2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide is CC1(C)C[C@H](NC(=O)c2ccccc2Cl)C[C@](C)(CNC(=O)c2ccccc2Cl)C1.
What is the InChIKey of 2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide?
The InChIKey is NBCPDNQJZGBUMD-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H28Cl2N2O2/c1-23(2)12-16(28-22(30)18-9-5-7-11-20(18)26)13-24(3,14-23)15-27-21(29)17-8-4-6-10-19(17)25/h4-11,16H,12-15H2,1-3H3,(H,27,29)(H,28,30)/t16-,24-/m0/s1.
What are the key properties of 2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide?
2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide has a molecular weight of 447.41 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(1R,5S)-5-[(2-chlorobenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]benzamide is sourced from PubChem (CID 40738067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).