4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate

C26H34ClF3N2O3S — CID 145366620

IUPAC4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate
SMILESCCCC(CC(C)C)C(C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.CNC(=O)OC
InChIInChI=1S/C23H27ClF3NOS.C3H7NO2/c1-5-6-15(9-13(2)3)14(4)30-21-10-16(7-8-18(21)24)23(29)28-17-11-19(25)22(27)20(26)12-17;1-4-3(5)6-2/h7-8,10-15H,5-6,9H2,1-4H3,(H,28,29);1-2H3,(H,4,5)
InChIKeyYGRRQEPREOTEIH-UHFFFAOYSA-N
MW547.08 g/mol
LogP7.92
Rot. Bonds9

About 4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate

4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate (PubChem CID 145366620) has the molecular formula C26H34ClF3N2O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is 4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate.

Molecular Properties

Compound Name4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate
PubChem CID145366620
Molecular FormulaC26H34ClF3N2O3S
Molecular Weight547.08 g/mol
Exact Mass546.19
IUPAC Name4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate
SMILESCCCC(CC(C)C)C(C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.CNC(=O)OC
InChIInChI=1S/C23H27ClF3NOS.C3H7NO2/c1-5-6-15(9-13(2)3)14(4)30-21-10-16(7-8-18(21)24)23(29)28-17-11-19(25)22(27)20(26)12-17;1-4-3(5)6-2/h7-8,10-15H,5-6,9H2,1-4H3,(H,28,29);1-2H3,(H,4,5)
InChIKeyYGRRQEPREOTEIH-UHFFFAOYSA-N
XLogP7.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.08
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
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-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246681
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-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
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-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247033
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
4-chloro-N-(3,4-difluorophenyl)-3-hydroxysulfanylbenzamide;ethanol;methanamine;2-methylhexane
CID 145366832
4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366699

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate?
The IUPAC name of 4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate (CID 145366620) is 4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate.
What is the SMILES notation for 4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate?
The canonical SMILES for 4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate is CCCC(CC(C)C)C(C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.CNC(=O)OC.
What is the InChIKey of 4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate?
The InChIKey is YGRRQEPREOTEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3NOS.C3H7NO2/c1-5-6-15(9-13(2)3)14(4)30-21-10-16(7-8-18(21)24)23(29)28-17-11-19(25)22(27)20(26)12-17;1-4-3(5)6-2/h7-8,10-15H,5-6,9H2,1-4H3,(H,28,29);1-2H3,(H,4,5).
What are the key properties of 4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate?
4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate has a molecular weight of 547.08 g/mol, XLogP of 7.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-methyl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;methyl N-methylcarbamate is sourced from PubChem (CID 145366620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).