3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide

C19H17F4NOS — CID 145095059

IUPAC3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCC1(CSc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)CC1
InChIInChI=1S/C19H17F4NOS/c1-2-19(5-6-19)10-26-16-7-11(3-4-13(16)20)18(25)24-12-8-14(21)17(23)15(22)9-12/h3-4,7-9H,2,5-6,10H2,1H3,(H,24,25)
InChIKeyQBFXIBOWWZGGSQ-UHFFFAOYSA-N
MW383.41 g/mol
LogP5.78
Rot. Bonds6

About 3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide

3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 145095059) has the molecular formula C19H17F4NOS and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID145095059
Molecular FormulaC19H17F4NOS
Molecular Weight383.41 g/mol
Exact Mass383.10
IUPAC Name3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCC1(CSc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)CC1
InChIInChI=1S/C19H17F4NOS/c1-2-19(5-6-19)10-26-16-7-11(3-4-13(16)20)18(25)24-12-8-14(21)17(23)15(22)9-12/h3-4,7-9H,2,5-6,10H2,1H3,(H,24,25)
InChIKeyQBFXIBOWWZGGSQ-UHFFFAOYSA-N
XLogP5.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.41
LogP ≤ 55.78
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

3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 121364031
4-fluoro-3-(4-hydroxybutylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 121364144
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid
CID 121391196
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
N-(3,4-difluorophenyl)-4-fluoro-3-(1-methylcyclobutyl)sulfanylbenzamide
CID 145095071
3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide
CID 121391149
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
3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide
CID 121391213
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide (CID 145095059) is 3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide is CCC1(CSc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)CC1.
What is the InChIKey of 3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is QBFXIBOWWZGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NOS/c1-2-19(5-6-19)10-26-16-7-11(3-4-13(16)20)18(25)24-12-8-14(21)17(23)15(22)9-12/h3-4,7-9H,2,5-6,10H2,1H3,(H,24,25).
What are the key properties of 3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 383.41 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 145095059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).