3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide

C50H47Cl2N7O4 — CID 158816272

IUPAC3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(C#N)Cc2ccc(-c3ccccc3)cc2)cc1Cl.CC(C)Oc1ccc(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)c2nn[nH]n2)cc1Cl
InChIInChI=1S/C25H24ClN5O2.C25H23ClN2O2/c1-16(2)33-23-13-12-20(15-21(23)26)25(32)27-22(24-28-30-31-29-24)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18;1-17(2)30-24-13-12-21(15-23(24)26)25(29)28-22(16-27)14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-13,15-16,22H,14H2,1-2H3,(H,27,32)(H,28,29,30,31);3-13,15,17,22H,14H2,1-2H3,(H,28,29)
InChIKeyIVHQIJQZLWIMEO-UHFFFAOYSA-N
MW880.88 g/mol
LogP10.68
Rot. Bonds15

About 3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide

3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide (PubChem CID 158816272) has the molecular formula C50H47Cl2N7O4 and a molecular weight of 880.88 g/mol. Its IUPAC name is 3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide
PubChem CID158816272
Molecular FormulaC50H47Cl2N7O4
Molecular Weight880.88 g/mol
Exact Mass879.31
IUPAC Name3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(C#N)Cc2ccc(-c3ccccc3)cc2)cc1Cl.CC(C)Oc1ccc(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)c2nn[nH]n2)cc1Cl
InChIInChI=1S/C25H24ClN5O2.C25H23ClN2O2/c1-16(2)33-23-13-12-20(15-21(23)26)25(32)27-22(24-28-30-31-29-24)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18;1-17(2)30-24-13-12-21(15-23(24)26)25(29)28-22(16-27)14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-13,15-16,22H,14H2,1-2H3,(H,27,32)(H,28,29,30,31);3-13,15,17,22H,14H2,1-2H3,(H,28,29)
InChIKeyIVHQIJQZLWIMEO-UHFFFAOYSA-N
XLogP10.68
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.88
LogP ≤ 510.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide (CID 158816272) is 3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(C#N)Cc2ccc(-c3ccccc3)cc2)cc1Cl.CC(C)Oc1ccc(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)c2nn[nH]n2)cc1Cl.
What is the InChIKey of 3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide?
The InChIKey is IVHQIJQZLWIMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2.C25H23ClN2O2/c1-16(2)33-23-13-12-20(15-21(23)26)25(32)27-22(24-28-30-31-29-24)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18;1-17(2)30-24-13-12-21(15-23(24)26)25(29)28-22(16-27)14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-13,15-16,22H,14H2,1-2H3,(H,27,32)(H,28,29,30,31);3-13,15,17,22H,14H2,1-2H3,(H,28,29).
What are the key properties of 3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide?
3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide has a molecular weight of 880.88 g/mol, XLogP of 10.68, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 158816272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).