4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C28H32Cl2N6O2 — CID 68910432

IUPAC4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)C=Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C28H32Cl2N6O2/c1-28(2,3)20-11-13-21(14-12-20)36(25(37)16-15-22-23(29)5-4-6-24(22)30)17-18-7-9-19(10-8-18)26(38)31-27-32-34-35-33-27/h4-10,15-16,20-21H,11-14,17H2,1-3H3,(H2,31,32,33,34,35,38)
InChIKeyMPPUHOOIXTYOGZ-UHFFFAOYSA-N
MW555.51 g/mol
LogP6.41
Rot. Bonds7

About 4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 68910432) has the molecular formula C28H32Cl2N6O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID68910432
Molecular FormulaC28H32Cl2N6O2
Molecular Weight555.51 g/mol
Exact Mass554.20
IUPAC Name4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)C=Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C28H32Cl2N6O2/c1-28(2,3)20-11-13-21(14-12-20)36(25(37)16-15-22-23(29)5-4-6-24(22)30)17-18-7-9-19(10-8-18)26(38)31-27-32-34-35-33-27/h4-10,15-16,20-21H,11-14,17H2,1-3H3,(H2,31,32,33,34,35,38)
InChIKeyMPPUHOOIXTYOGZ-UHFFFAOYSA-N
XLogP6.41
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 68910432) is 4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)C=Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is MPPUHOOIXTYOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O2/c1-28(2,3)20-11-13-21(14-12-20)36(25(37)16-15-22-23(29)5-4-6-24(22)30)17-18-7-9-19(10-8-18)26(38)31-27-32-34-35-33-27/h4-10,15-16,20-21H,11-14,17H2,1-3H3,(H2,31,32,33,34,35,38).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 555.51 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 68910432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).