4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C22H25ClF3NO2S — CID 167246681

IUPAC4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCC(O)CC(CC(C)C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H25ClF3NO2S/c1-4-15(28)11-16(7-12(2)3)30-20-8-13(5-6-17(20)23)22(29)27-14-9-18(24)21(26)19(25)10-14/h5-6,8-10,12,15-16,28H,4,7,11H2,1-3H3,(H,27,29)
InChIKeyCOLKTQVUQCWVPI-UHFFFAOYSA-N
MW459.96 g/mol
LogP6.68
Rot. Bonds9

About 4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 167246681) has the molecular formula C22H25ClF3NO2S and a molecular weight of 459.96 g/mol. Its IUPAC name is 4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID167246681
Molecular FormulaC22H25ClF3NO2S
Molecular Weight459.96 g/mol
Exact Mass459.12
IUPAC Name4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCC(O)CC(CC(C)C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H25ClF3NO2S/c1-4-15(28)11-16(7-12(2)3)30-20-8-13(5-6-17(20)23)22(29)27-14-9-18(24)21(26)19(25)10-14/h5-6,8-10,12,15-16,28H,4,7,11H2,1-3H3,(H,27,29)
InChIKeyCOLKTQVUQCWVPI-UHFFFAOYSA-N
XLogP6.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247033
4-chloro-3-[(1E)-2,6-dimethyl-1-[(2-methylpropan-2-yl)oxyimino]heptan-4-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246932
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate
CID 145366620
4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247374
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane
CID 145366809
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
methyl N-[4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-5-methyloctan-2-yl]oxycarbonyl-N-methylcarbamate
CID 130425210
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine
CID 145366739
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 167246681) is 4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CCC(O)CC(CC(C)C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is COLKTQVUQCWVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO2S/c1-4-15(28)11-16(7-12(2)3)30-20-8-13(5-6-17(20)23)22(29)27-14-9-18(24)21(26)19(25)10-14/h5-6,8-10,12,15-16,28H,4,7,11H2,1-3H3,(H,27,29).
What are the key properties of 4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 459.96 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 167246681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).