2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide

C33H37ClF6N2O5 — CID 162588967

IUPAC2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
SMILESCC(C)(C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OC3CCOC3)c(C(=O)CCC3CCC(C(F)(F)F)CC3)c2)c1)C(F)(F)F
InChIInChI=1S/C33H37ClF6N2O5/c1-31(2,33(38,39)40)30(45)41-17-20-5-10-26(34)24(15-20)29(44)42-22-9-12-28(47-23-13-14-46-18-23)25(16-22)27(43)11-6-19-3-7-21(8-4-19)32(35,36)37/h5,9-10,12,15-16,19,21,23H,3-4,6-8,11,13-14,17-18H2,1-2H3,(H,41,45)(H,42,44)
InChIKeyZPATWUZIHOFJLY-UHFFFAOYSA-N
MW691.11 g/mol
LogP8.30
Rot. Bonds11

About 2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide

2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide (PubChem CID 162588967) has the molecular formula C33H37ClF6N2O5 and a molecular weight of 691.11 g/mol. Its IUPAC name is 2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
PubChem CID162588967
Molecular FormulaC33H37ClF6N2O5
Molecular Weight691.11 g/mol
Exact Mass690.23
IUPAC Name2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
SMILESCC(C)(C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OC3CCOC3)c(C(=O)CCC3CCC(C(F)(F)F)CC3)c2)c1)C(F)(F)F
InChIInChI=1S/C33H37ClF6N2O5/c1-31(2,33(38,39)40)30(45)41-17-20-5-10-26(34)24(15-20)29(44)42-22-9-12-28(47-23-13-14-46-18-23)25(16-22)27(43)11-6-19-3-7-21(8-4-19)32(35,36)37/h5,9-10,12,15-16,19,21,23H,3-4,6-8,11,13-14,17-18H2,1-2H3,(H,41,45)(H,42,44)
InChIKeyZPATWUZIHOFJLY-UHFFFAOYSA-N
XLogP8.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.11
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
The IUPAC name of 2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide (CID 162588967) is 2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide is CC(C)(C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OC3CCOC3)c(C(=O)CCC3CCC(C(F)(F)F)CC3)c2)c1)C(F)(F)F.
What is the InChIKey of 2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
The InChIKey is ZPATWUZIHOFJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF6N2O5/c1-31(2,33(38,39)40)30(45)41-17-20-5-10-26(34)24(15-20)29(44)42-22-9-12-28(47-23-13-14-46-18-23)25(16-22)27(43)11-6-19-3-7-21(8-4-19)32(35,36)37/h5,9-10,12,15-16,19,21,23H,3-4,6-8,11,13-14,17-18H2,1-2H3,(H,41,45)(H,42,44).
What are the key properties of 2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide has a molecular weight of 691.11 g/mol, XLogP of 8.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(oxolan-3-yloxy)-3-[3-[4-(trifluoromethyl)cyclohexyl]propanoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide is sourced from PubChem (CID 162588967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).