4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C24H29ClF3NO2S — CID 167247033

IUPAC4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(CO)CC(CC(C)C(C)C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C24H29ClF3NO2S/c1-13(2)15(4)8-18(7-14(3)12-30)32-22-9-16(5-6-19(22)25)24(31)29-17-10-20(26)23(28)21(27)11-17/h5-6,9-11,13-15,18,30H,7-8,12H2,1-4H3,(H,29,31)
InChIKeyTWWDQRYDNLEIFC-UHFFFAOYSA-N
MW488.02 g/mol
LogP7.17
Rot. Bonds10

About 4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 167247033) has the molecular formula C24H29ClF3NO2S and a molecular weight of 488.02 g/mol. Its IUPAC name is 4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID167247033
Molecular FormulaC24H29ClF3NO2S
Molecular Weight488.02 g/mol
Exact Mass487.16
IUPAC Name4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(CO)CC(CC(C)C(C)C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C24H29ClF3NO2S/c1-13(2)15(4)8-18(7-14(3)12-30)32-22-9-16(5-6-19(22)25)24(31)29-17-10-20(26)23(28)21(27)11-17/h5-6,9-11,13-15,18,30H,7-8,12H2,1-4H3,(H,29,31)
InChIKeyTWWDQRYDNLEIFC-UHFFFAOYSA-N
XLogP7.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.02
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246681
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
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-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247374
4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366699
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine
CID 145366739
4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246762
4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate
CID 145366620
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
4-chloro-3-[2-methyl-4-[2-methyl-3-(methylamino)propyl]cyclobutyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366503

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 167247033) is 4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CC(CO)CC(CC(C)C(C)C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is TWWDQRYDNLEIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3NO2S/c1-13(2)15(4)8-18(7-14(3)12-30)32-22-9-16(5-6-19(22)25)24(31)29-17-10-20(26)23(28)21(27)11-17/h5-6,9-11,13-15,18,30H,7-8,12H2,1-4H3,(H,29,31).
What are the key properties of 4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 488.02 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 167247033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).