(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H22ClF3N2S — CID 40900386

IUPAC(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)[C@@H]1CCc2nc(SCc3ccccc3Cl)c(C#N)c(C(F)(F)F)c2C1
InChIInChI=1S/C22H22ClF3N2S/c1-21(2,3)14-8-9-18-15(10-14)19(22(24,25)26)16(11-27)20(28-18)29-12-13-6-4-5-7-17(13)23/h4-7,14H,8-10,12H2,1-3H3/t14-/m1/s1
InChIKeyPPYSDCPHSOLLIL-CQSZACIVSA-N
MW438.95 g/mol
LogP7.07
Rot. Bonds3

About (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 40900386) has the molecular formula C22H22ClF3N2S and a molecular weight of 438.95 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID40900386
Molecular FormulaC22H22ClF3N2S
Molecular Weight438.95 g/mol
Exact Mass438.11
IUPAC Name(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)(C)[C@@H]1CCc2nc(SCc3ccccc3Cl)c(C#N)c(C(F)(F)F)c2C1
InChIInChI=1S/C22H22ClF3N2S/c1-21(2,3)14-8-9-18-15(10-14)19(22(24,25)26)16(11-27)20(28-18)29-12-13-6-4-5-7-17(13)23/h4-7,14H,8-10,12H2,1-3H3/t14-/m1/s1
InChIKeyPPYSDCPHSOLLIL-CQSZACIVSA-N
XLogP7.07
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.95
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40900799
3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 3585332
(6S)-6-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1005255
(6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile
CID 26434353
2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 23476006
2-amino-6-tert-butyl-4-(2-ethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3264424
2-[[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetic acid
CID 11838540
ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate
CID 2216847
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005510
2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 3969836
2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate
CID 9497148
2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 1005639

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 40900386) is (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(C)(C)[C@@H]1CCc2nc(SCc3ccccc3Cl)c(C#N)c(C(F)(F)F)c2C1.
What is the InChIKey of (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PPYSDCPHSOLLIL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22ClF3N2S/c1-21(2,3)14-8-9-18-15(10-14)19(22(24,25)26)16(11-27)20(28-18)29-12-13-6-4-5-7-17(13)23/h4-7,14H,8-10,12H2,1-3H3/t14-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 438.95 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 40900386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).