(1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol

C19H22Cl3NOS — CID 58358352

IUPAC(1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol
SMILESO[C@@H]1C[C@@H](Cl)[C@H](CCCc2cccs2)[C@H]1CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H22Cl3NOS/c20-12-7-13(21)9-14(8-12)23-11-17-16(18(22)10-19(17)24)5-1-3-15-4-2-6-25-15/h2,4,6-9,16-19,23-24H,1,3,5,10-11H2/t16-,17-,18-,19-/m1/s1
InChIKeyFBDSIEGTKKJRMI-NCXUSEDFSA-N
MW418.82 g/mol
LogP6.09
Rot. Bonds7

About (1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol

(1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol (PubChem CID 58358352) has the molecular formula C19H22Cl3NOS and a molecular weight of 418.82 g/mol. Its IUPAC name is (1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol
PubChem CID58358352
Molecular FormulaC19H22Cl3NOS
Molecular Weight418.82 g/mol
Exact Mass417.05
IUPAC Name(1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol
SMILESO[C@@H]1C[C@@H](Cl)[C@H](CCCc2cccs2)[C@H]1CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H22Cl3NOS/c20-12-7-13(21)9-14(8-12)23-11-17-16(18(22)10-19(17)24)5-1-3-15-4-2-6-25-15/h2,4,6-9,16-19,23-24H,1,3,5,10-11H2/t16-,17-,18-,19-/m1/s1
InChIKeyFBDSIEGTKKJRMI-NCXUSEDFSA-N
XLogP6.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.82
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-4-chloro-2-pentyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol
CID 141316963
(1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol
CID 141316966
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 58358457
1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene
CID 144960746
N-(3-chlorophenyl)-4-thiophen-2-ylbutanamide
CID 4820268
[4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 126709703
N-[2-chloro-4-(4-thiophen-2-ylbutanoylamino)phenyl]-2,2-dimethylpropanamide
CID 131916019
1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 5019399
[4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118514992
3-thiophen-2-ylpropan-1-ol
CID 13109866
2,4-dichloro-N-(2-thiophen-2-ylethyl)aniline
CID 63773799
[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118531003

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol?
The IUPAC name of (1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol (CID 58358352) is (1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol?
The canonical SMILES for (1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol is O[C@@H]1C[C@@H](Cl)[C@H](CCCc2cccs2)[C@H]1CNc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol?
The InChIKey is FBDSIEGTKKJRMI-NCXUSEDFSA-N. The full InChI is InChI=1S/C19H22Cl3NOS/c20-12-7-13(21)9-14(8-12)23-11-17-16(18(22)10-19(17)24)5-1-3-15-4-2-6-25-15/h2,4,6-9,16-19,23-24H,1,3,5,10-11H2/t16-,17-,18-,19-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol?
(1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol has a molecular weight of 418.82 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-4-chloro-2-[(3,5-dichloroanilino)methyl]-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol is sourced from PubChem (CID 58358352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).