N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide

C21H22Cl2N2O — CID 1241833

IUPACN-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CC(C)(C)C
InChIInChI=1S/C21H22Cl2N2O/c1-13-9-16(17(12-24)14-5-7-15(22)8-6-14)18(23)10-19(13)25-20(26)11-21(2,3)4/h5-10,17H,11H2,1-4H3,(H,25,26)/t17-/m0/s1
InChIKeyPOBGAEZFYPKFMI-KRWDZBQOSA-N
MW389.33 g/mol
LogP6.33
Rot. Bonds4

About N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide

N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide (PubChem CID 1241833) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide
PubChem CID1241833
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC NameN-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CC(C)(C)C
InChIInChI=1S/C21H22Cl2N2O/c1-13-9-16(17(12-24)14-5-7-15(22)8-6-14)18(23)10-19(13)25-20(26)11-21(2,3)4/h5-10,17H,11H2,1-4H3,(H,25,26)/t17-/m0/s1
InChIKeyPOBGAEZFYPKFMI-KRWDZBQOSA-N
XLogP6.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.33
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide (CID 1241833) is N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide is Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide?
The InChIKey is POBGAEZFYPKFMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c1-13-9-16(17(12-24)14-5-7-15(22)8-6-14)18(23)10-19(13)25-20(26)11-21(2,3)4/h5-10,17H,11H2,1-4H3,(H,25,26)/t17-/m0/s1.
What are the key properties of N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide?
N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide has a molecular weight of 389.33 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(S)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 1241833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).