(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C18H16ClF3N2OS — CID 2548045

IUPAC(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H16ClF3N2OS/c1-11(26-16-15(19)8-14(9-23-16)18(20,21)22)17(25)24-7-6-12-4-2-3-5-13(12)10-24/h2-5,8-9,11H,6-7,10H2,1H3/t11-/m0/s1
InChIKeyXFMBJSDKXCLFPI-NSHDSACASA-N
MW400.85 g/mol
LogP4.82
Rot. Bonds3

About (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 2548045) has the molecular formula C18H16ClF3N2OS and a molecular weight of 400.85 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID2548045
Molecular FormulaC18H16ClF3N2OS
Molecular Weight400.85 g/mol
Exact Mass400.06
IUPAC Name(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H16ClF3N2OS/c1-11(26-16-15(19)8-14(9-23-16)18(20,21)22)17(25)24-7-6-12-4-2-3-5-13(12)10-24/h2-5,8-9,11H,6-7,10H2,1H3/t11-/m0/s1
InChIKeyXFMBJSDKXCLFPI-NSHDSACASA-N
XLogP4.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324175
(2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 25346331
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 4856563
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 24597538
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylpropan-1-one
CID 42988656
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
CID 41157144
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 110347682
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8858909
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 78462665

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 2548045) is (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is XFMBJSDKXCLFPI-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClF3N2OS/c1-11(26-16-15(19)8-14(9-23-16)18(20,21)22)17(25)24-7-6-12-4-2-3-5-13(12)10-24/h2-5,8-9,11H,6-7,10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 400.85 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 2548045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).