N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide

C22H24Cl2N4O — CID 70997075

IUPACN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
SMILESCc1nc(C)n(CC(=O)N[C@H](C)[C@H](Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H24Cl2N4O/c1-14(25-22(29)13-28-16(3)26-15(2)27-28)21(18-6-10-20(24)11-7-18)12-17-4-8-19(23)9-5-17/h4-11,14,21H,12-13H2,1-3H3,(H,25,29)/t14-,21+/m1/s1
InChIKeyHQJRBQDFVXYNKY-SZNDQCEHSA-N
MW431.37 g/mol
LogP4.73
Rot. Bonds7

About N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide

N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide (PubChem CID 70997075) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
PubChem CID70997075
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC NameN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
SMILESCc1nc(C)n(CC(=O)N[C@H](C)[C@H](Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H24Cl2N4O/c1-14(25-22(29)13-28-16(3)26-15(2)27-28)21(18-6-10-20(24)11-7-18)12-17-4-8-19(23)9-5-17/h4-11,14,21H,12-13H2,1-3H3,(H,25,29)/t14-,21+/m1/s1
InChIKeyHQJRBQDFVXYNKY-SZNDQCEHSA-N
XLogP4.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
N-[3-(4-chlorophenyl)propyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 46969447
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
2-[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 47084541
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 23404768
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-(2-methylphenyl)-5-oxopentanamide
CID 23404775
2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073785
3-(1,3-benzothiazol-2-yl)-N-[3,4-bis(4-chlorophenyl)butan-2-yl]propanamide
CID 22270678
N-[(3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-phenylbenzamide
CID 142818762
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]propanamide
CID 10152547
N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide
CID 10288329

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide (CID 70997075) is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide is Cc1nc(C)n(CC(=O)N[C@H](C)[C@H](Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?
The InChIKey is HQJRBQDFVXYNKY-SZNDQCEHSA-N. The full InChI is InChI=1S/C22H24Cl2N4O/c1-14(25-22(29)13-28-16(3)26-15(2)27-28)21(18-6-10-20(24)11-7-18)12-17-4-8-19(23)9-5-17/h4-11,14,21H,12-13H2,1-3H3,(H,25,29)/t14-,21+/m1/s1.
What are the key properties of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?
N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide has a molecular weight of 431.37 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 70997075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).