N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide

C28H22Cl2N8O — CID 76693839

IUPACN-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
SMILESN#Cc1ccc(-c2nc(C(Cc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C28H22Cl2N8O/c29-22-11-12-24(38-17-32-36-37-38)21(15-22)10-13-25(39)33-23(14-18-4-2-1-3-5-18)28-34-26(27(30)35-28)20-8-6-19(16-31)7-9-20/h1-9,11-12,15,17,23H,10,13-14H2,(H,33,39)(H,34,35)
InChIKeyFMCUMJINTGRADJ-UHFFFAOYSA-N
MW557.45 g/mol
LogP5.26
Rot. Bonds9

About N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide

N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide (PubChem CID 76693839) has the molecular formula C28H22Cl2N8O and a molecular weight of 557.45 g/mol. Its IUPAC name is N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
PubChem CID76693839
Molecular FormulaC28H22Cl2N8O
Molecular Weight557.45 g/mol
Exact Mass556.13
IUPAC NameN-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
SMILESN#Cc1ccc(-c2nc(C(Cc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIInChI=1S/C28H22Cl2N8O/c29-22-11-12-24(38-17-32-36-37-38)21(15-22)10-13-25(39)33-23(14-18-4-2-1-3-5-18)28-34-26(27(30)35-28)20-8-6-19(16-31)7-9-20/h1-9,11-12,15,17,23H,10,13-14H2,(H,33,39)(H,34,35)
InChIKeyFMCUMJINTGRADJ-UHFFFAOYSA-N
XLogP5.26
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.45
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
The IUPAC name of N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide (CID 76693839) is N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide.
What is the SMILES notation for N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
The canonical SMILES for N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide is N#Cc1ccc(-c2nc(C(Cc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.
What is the InChIKey of N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
The InChIKey is FMCUMJINTGRADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N8O/c29-22-11-12-24(38-17-32-36-37-38)21(15-22)10-13-25(39)33-23(14-18-4-2-1-3-5-18)28-34-26(27(30)35-28)20-8-6-19(16-31)7-9-20/h1-9,11-12,15,17,23H,10,13-14H2,(H,33,39)(H,34,35).
What are the key properties of N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide?
N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide has a molecular weight of 557.45 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-4-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 76693839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).