4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane

C23H29ClF3NO2S — CID 145366809

IUPAC4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane
SMILESC=CCCCCO.CCC.CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C14H9ClF3NOS.C6H12O.C3H8/c1-21-12-4-7(2-3-9(12)15)14(20)19-8-5-10(16)13(18)11(17)6-8;1-2-3-4-5-6-7;1-3-2/h2-6H,1H3,(H,19,20);2,7H,1,3-6H2;3H2,1-2H3
InChIKeyYQPKJJSDKIJOTA-UHFFFAOYSA-N
MW476.00 g/mol
LogP7.48
Rot. Bonds7

About 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane

4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane (PubChem CID 145366809) has the molecular formula C23H29ClF3NO2S and a molecular weight of 476.00 g/mol. Its IUPAC name is 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane.

Molecular Properties

Compound Name4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane
PubChem CID145366809
Molecular FormulaC23H29ClF3NO2S
Molecular Weight476.00 g/mol
Exact Mass475.16
IUPAC Name4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane
SMILESC=CCCCCO.CCC.CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C14H9ClF3NOS.C6H12O.C3H8/c1-21-12-4-7(2-3-9(12)15)14(20)19-8-5-10(16)13(18)11(17)6-8;1-2-3-4-5-6-7;1-3-2/h2-6H,1H3,(H,19,20);2,7H,1,3-6H2;3H2,1-2H3
InChIKeyYQPKJJSDKIJOTA-UHFFFAOYSA-N
XLogP7.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine
CID 145366739
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;3-methylhexa-2,5-dienoic acid
CID 145366723
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
4-fluoro-3-(4-hydroxybutylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 121364144
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
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-[1-(3-hydroxypropyl)cyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425065
4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366699
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
4-chloro-3-[2-methyl-5-(2-methylbut-3-enyl)cyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247023

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane?
The IUPAC name of 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane (CID 145366809) is 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane.
What is the SMILES notation for 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane?
The canonical SMILES for 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane is C=CCCCCO.CCC.CSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane?
The InChIKey is YQPKJJSDKIJOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NOS.C6H12O.C3H8/c1-21-12-4-7(2-3-9(12)15)14(20)19-8-5-10(16)13(18)11(17)6-8;1-2-3-4-5-6-7;1-3-2/h2-6H,1H3,(H,19,20);2,7H,1,3-6H2;3H2,1-2H3.
What are the key properties of 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane?
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane has a molecular weight of 476.00 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;hex-5-en-1-ol;propane is sourced from PubChem (CID 145366809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).