N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide

C27H33F3N2O3S — CID 68957608

IUPACN-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(CCC1(NC(=O)c3cccc(C(F)(F)F)c3)CCCCC1)CC2
InChIInChI=1S/C27H33F3N2O3S/c1-36(34,35)24-9-8-20-10-15-32(16-11-21(20)19-24)17-14-26(12-3-2-4-13-26)31-25(33)22-6-5-7-23(18-22)27(28,29)30/h5-9,18-19H,2-4,10-17H2,1H3,(H,31,33)
InChIKeyQAPFSFXGVLEICQ-UHFFFAOYSA-N
MW522.63 g/mol
LogP5.03
Rot. Bonds6

About N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide

N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide (PubChem CID 68957608) has the molecular formula C27H33F3N2O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide
PubChem CID68957608
Molecular FormulaC27H33F3N2O3S
Molecular Weight522.63 g/mol
Exact Mass522.22
IUPAC NameN-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(CCC1(NC(=O)c3cccc(C(F)(F)F)c3)CCCCC1)CC2
InChIInChI=1S/C27H33F3N2O3S/c1-36(34,35)24-9-8-20-10-15-32(16-11-21(20)19-24)17-14-26(12-3-2-4-13-26)31-25(33)22-6-5-7-23(18-22)27(28,29)30/h5-9,18-19H,2-4,10-17H2,1H3,(H,31,33)
InChIKeyQAPFSFXGVLEICQ-UHFFFAOYSA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide (CID 68957608) is N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide is CS(=O)(=O)c1ccc2c(c1)CCN(CCC1(NC(=O)c3cccc(C(F)(F)F)c3)CCCCC1)CC2.
What is the InChIKey of N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QAPFSFXGVLEICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O3S/c1-36(34,35)24-9-8-20-10-15-32(16-11-21(20)19-24)17-14-26(12-3-2-4-13-26)31-25(33)22-6-5-7-23(18-22)27(28,29)30/h5-9,18-19H,2-4,10-17H2,1H3,(H,31,33).
What are the key properties of N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide has a molecular weight of 522.63 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68957608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).