4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane

C23H29ClF3NO2S — CID 145366626

IUPAC4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
SMILESCC.CCC.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2CC[C@@H](O)C2)c1
InChIInChI=1S/C18H15ClF3NO2S.C3H8.C2H6/c19-13-4-1-9(5-16(13)26-12-3-2-11(24)8-12)18(25)23-10-6-14(20)17(22)15(21)7-10;1-3-2;1-2/h1,4-7,11-12,24H,2-3,8H2,(H,23,25);3H2,1-2H3;1-2H3/t11-,12?;;/m1../s1
InChIKeyGZKVKAPLYXELJG-HLQRPDAISA-N
MW476.00 g/mol
LogP7.46
Rot. Bonds4

About 4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane

4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane (PubChem CID 145366626) has the molecular formula C23H29ClF3NO2S and a molecular weight of 476.00 g/mol. Its IUPAC name is 4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane.

Molecular Properties

Compound Name4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
PubChem CID145366626
Molecular FormulaC23H29ClF3NO2S
Molecular Weight476.00 g/mol
Exact Mass475.16
IUPAC Name4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
SMILESCC.CCC.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2CC[C@@H](O)C2)c1
InChIInChI=1S/C18H15ClF3NO2S.C3H8.C2H6/c19-13-4-1-9(5-16(13)26-12-3-2-11(24)8-12)18(25)23-10-6-14(20)17(22)15(21)7-10;1-3-2;1-2/h1,4-7,11-12,24H,2-3,8H2,(H,23,25);3H2,1-2H3;1-2H3/t11-,12?;;/m1../s1
InChIKeyGZKVKAPLYXELJG-HLQRPDAISA-N
XLogP7.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 57.46
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-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
4-chloro-3-(4-hydroxycycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425070
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742
4-chloro-3-[(8-hydroxy-3-bicyclo[3.2.1]octanyl)sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130401598
3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide
CID 121391213
4-chloro-3-[[(5S)-8-hydroxy-8-(1-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402393
4-chloro-3-[[(5S)-8-hydroxy-8-(2-hydroxyethyl)-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402316
4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
4-chloro-3-[[(5S)-8-hydroxy-8-[(2-hydroxypropylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfanyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402332
4-chloro-3-(7-oxooxepan-3-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 147382689
methyl N-[(5R,6S)-3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanyl-6-methyl-8-bicyclo[3.2.1]octanyl]carbamate
CID 130402439
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425274

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane?
The IUPAC name of 4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane (CID 145366626) is 4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane.
What is the SMILES notation for 4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane?
The canonical SMILES for 4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane is CC.CCC.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(SC2CC[C@@H](O)C2)c1.
What is the InChIKey of 4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane?
The InChIKey is GZKVKAPLYXELJG-HLQRPDAISA-N. The full InChI is InChI=1S/C18H15ClF3NO2S.C3H8.C2H6/c19-13-4-1-9(5-16(13)26-12-3-2-11(24)8-12)18(25)23-10-6-14(20)17(22)15(21)7-10;1-3-2;1-2/h1,4-7,11-12,24H,2-3,8H2,(H,23,25);3H2,1-2H3;1-2H3/t11-,12?;;/m1../s1.
What are the key properties of 4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane?
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane has a molecular weight of 476.00 g/mol, XLogP of 7.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane is sourced from PubChem (CID 145366626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).