1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine

C18H19ClF3NO2S — CID 174517761

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(C2C=CCC=C2)CC1
InChIInChI=1S/C18H19ClF3NO2S/c19-16-7-6-15(18(20,21)22)12-17(16)26(24,25)23-10-8-14(9-11-23)13-4-2-1-3-5-13/h2-7,12-14H,1,8-11H2
InChIKeyLKFVLZVLEOJQGB-UHFFFAOYSA-N
MW405.87 g/mol
LogP4.89
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine (PubChem CID 174517761) has the molecular formula C18H19ClF3NO2S and a molecular weight of 405.87 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
PubChem CID174517761
Molecular FormulaC18H19ClF3NO2S
Molecular Weight405.87 g/mol
Exact Mass405.08
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
SMILESO=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(C2C=CCC=C2)CC1
InChIInChI=1S/C18H19ClF3NO2S/c19-16-7-6-15(18(20,21)22)12-17(16)26(24,25)23-10-8-14(9-11-23)13-4-2-1-3-5-13/h2-7,12-14H,1,8-11H2
InChIKeyLKFVLZVLEOJQGB-UHFFFAOYSA-N
XLogP4.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962428
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazetidin-3-ol
CID 63105321
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine
CID 119987431
9-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 3516792
N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4848895
1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977513
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
(2S)-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8758003
N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4965136
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603010

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine (CID 174517761) is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine is O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(C2C=CCC=C2)CC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine?
The InChIKey is LKFVLZVLEOJQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NO2S/c19-16-7-6-15(18(20,21)22)12-17(16)26(24,25)23-10-8-14(9-11-23)13-4-2-1-3-5-13/h2-7,12-14H,1,8-11H2.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine?
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine has a molecular weight of 405.87 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine is sourced from PubChem (CID 174517761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).