4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide

C20H21ClF3NOS — CID 130424951

IUPAC4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCC(CC(C)C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C20H21ClF3NOS/c1-4-14(7-11(2)3)27-18-8-12(5-6-15(18)21)20(26)25-13-9-16(22)19(24)17(23)10-13/h5-6,8-11,14H,4,7H2,1-3H3,(H,25,26)
InChIKeyHFUCMBWCBDCWAX-UHFFFAOYSA-N
MW415.91 g/mol
LogP6.93
Rot. Bonds7

About 4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130424951) has the molecular formula C20H21ClF3NOS and a molecular weight of 415.91 g/mol. Its IUPAC name is 4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130424951
Molecular FormulaC20H21ClF3NOS
Molecular Weight415.91 g/mol
Exact Mass415.10
IUPAC Name4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCC(CC(C)C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C20H21ClF3NOS/c1-4-14(7-11(2)3)27-18-8-12(5-6-15(18)21)20(26)25-13-9-16(22)19(24)17(23)10-13/h5-6,8-11,14H,4,7H2,1-3H3,(H,25,26)
InChIKeyHFUCMBWCBDCWAX-UHFFFAOYSA-N
XLogP6.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.91
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(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-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246762
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-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide (CID 130424951) is 4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide is CCC(CC(C)C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is HFUCMBWCBDCWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NOS/c1-4-14(7-11(2)3)27-18-8-12(5-6-15(18)21)20(26)25-13-9-16(22)19(24)17(23)10-13/h5-6,8-11,14H,4,7H2,1-3H3,(H,25,26).
What are the key properties of 4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 415.91 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130424951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).