tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate

C24H23Cl2N3O3 — CID 66877970

IUPACtert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIInChI=1S/C24H23Cl2N3O3/c1-24(2,3)32-23(31)28-14-15-7-9-17(20(26)12-15)22(30)29-16-8-10-19(25)18(13-16)21-6-4-5-11-27-21/h4-13H,14H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyDLLGXKPWXXZQFL-UHFFFAOYSA-N
MW472.37 g/mol
LogP6.33
Rot. Bonds5

About tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 66877970) has the molecular formula C24H23Cl2N3O3 and a molecular weight of 472.37 g/mol. Its IUPAC name is tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID66877970
Molecular FormulaC24H23Cl2N3O3
Molecular Weight472.37 g/mol
Exact Mass471.11
IUPAC Nametert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChIInChI=1S/C24H23Cl2N3O3/c1-24(2,3)32-23(31)28-14-15-7-9-17(20(26)12-15)22(30)29-16-8-10-19(25)18(13-16)21-6-4-5-11-27-21/h4-13H,14H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyDLLGXKPWXXZQFL-UHFFFAOYSA-N
XLogP6.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 170124259
[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methylcarbamic acid
CID 141316203
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
2-chloro-N-(4-chloro-3-pyridin-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-4-(trideuterio(113C)methylsulfonyl)benzamide
CID 91971550
N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-4-(methylsulfonylmethyl)benzamide
CID 58614842
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxyethylsulfinyl)benzamide
CID 143198912
N-(4-chloro-3-pyridin-2-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 45485759
2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(2S)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 58614772
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide
CID 118014894
4-(aminomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)benzamide
CID 66877992
N-(4-chloro-3-pyridin-2-ylphenyl)-4-ethylsulfonyl-2-methylbenzamide
CID 58614661
4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]benzoic acid
CID 66877887

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 66877970) is tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1.
What is the InChIKey of tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is DLLGXKPWXXZQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3/c1-24(2,3)32-23(31)28-14-15-7-9-17(20(26)12-15)22(30)29-16-8-10-19(25)18(13-16)21-6-4-5-11-27-21/h4-13H,14H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 472.37 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 66877970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).