[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone

C21H21ClF3N3O3S — CID 31845377

IUPAC[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)N1CCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H21ClF3N3O3S/c22-19-18(4-1-9-26-19)32(30,31)27-11-7-14(8-12-27)20(29)28-10-2-3-15-13-16(21(23,24)25)5-6-17(15)28/h1,4-6,9,13-14H,2-3,7-8,10-12H2
InChIKeyMJHJCMGRDTYXIO-UHFFFAOYSA-N
MW487.93 g/mol
LogP4.13
Rot. Bonds3

About [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone

[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 31845377) has the molecular formula C21H21ClF3N3O3S and a molecular weight of 487.93 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID31845377
Molecular FormulaC21H21ClF3N3O3S
Molecular Weight487.93 g/mol
Exact Mass487.09
IUPAC Name[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)N1CCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H21ClF3N3O3S/c22-19-18(4-1-9-26-19)32(30,31)27-11-7-14(8-12-27)20(29)28-10-2-3-15-13-16(21(23,24)25)5-6-17(15)28/h1,4-6,9,13-14H,2-3,7-8,10-12H2
InChIKeyMJHJCMGRDTYXIO-UHFFFAOYSA-N
XLogP4.13
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55674032
oxan-4-yl-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 52572016
2-[4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 55671661
[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 51331040
[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)methanone
CID 24678468
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]methanone
CID 31148405
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine-4-carboxamide
CID 55903667
N-(5-chloro-2-piperidin-1-ylphenyl)-1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxamide
CID 38705262
(5-morpholin-4-ylsulfonylfuran-2-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 46686951
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794396
1-[[1-(cyclobutanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]sulfonyl]-N-cyclopropylpiperidine-4-carboxamide
CID 46361785
1-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 55511990

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 31845377) is [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone is O=C(C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)N1CCCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is MJHJCMGRDTYXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3S/c22-19-18(4-1-9-26-19)32(30,31)27-11-7-14(8-12-27)20(29)28-10-2-3-15-13-16(21(23,24)25)5-6-17(15)28/h1,4-6,9,13-14H,2-3,7-8,10-12H2.
What are the key properties of [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
[1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 487.93 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 31845377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).