N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide

C37H38ClN5O — CID 70339853

IUPACN-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
SMILESCCC(C)C(CN(Cc1cccc(Cl)c1)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C37H38ClN5O/c1-3-27(2)36(41-37(44)19-34-21-40-26-43(34)23-29-16-14-28(20-39)15-17-29)25-42(22-30-8-6-12-33(38)18-30)24-32-11-7-10-31-9-4-5-13-35(31)32/h4-18,21,26-27,36H,3,19,22-25H2,1-2H3,(H,41,44)
InChIKeyOVRDXGGKRLQMOA-UHFFFAOYSA-N
MW604.20 g/mol
LogP7.39
Rot. Bonds13

About N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide

N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (PubChem CID 70339853) has the molecular formula C37H38ClN5O and a molecular weight of 604.20 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
PubChem CID70339853
Molecular FormulaC37H38ClN5O
Molecular Weight604.20 g/mol
Exact Mass603.28
IUPAC NameN-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
SMILESCCC(C)C(CN(Cc1cccc(Cl)c1)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C37H38ClN5O/c1-3-27(2)36(41-37(44)19-34-21-40-26-43(34)23-29-16-14-28(20-39)15-17-29)25-42(22-30-8-6-12-33(38)18-30)24-32-11-7-10-31-9-4-5-13-35(31)32/h4-18,21,26-27,36H,3,19,22-25H2,1-2H3,(H,41,44)
InChIKeyOVRDXGGKRLQMOA-UHFFFAOYSA-N
XLogP7.39
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.20
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (CID 70339853) is N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is CCC(C)C(CN(Cc1cccc(Cl)c1)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
The InChIKey is OVRDXGGKRLQMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClN5O/c1-3-27(2)36(41-37(44)19-34-21-40-26-43(34)23-29-16-14-28(20-39)15-17-29)25-42(22-30-8-6-12-33(38)18-30)24-32-11-7-10-31-9-4-5-13-35(31)32/h4-18,21,26-27,36H,3,19,22-25H2,1-2H3,(H,41,44).
What are the key properties of N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide has a molecular weight of 604.20 g/mol, XLogP of 7.39, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 70339853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).