2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol

C23H26F3NOS — CID 144937190

IUPAC2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2C2CCNCC2)c2ccc(S)cc2O1
InChIInChI=1S/C23H26F3NOS/c1-22(2)13-20(18-6-4-16(29)12-21(18)28-22)17-5-3-15(23(24,25)26)11-19(17)14-7-9-27-10-8-14/h3-6,11-12,14,20,27,29H,7-10,13H2,1-2H3
InChIKeyBJVXZIAVZGIOGJ-UHFFFAOYSA-N
MW421.53 g/mol
LogP6.15
Rot. Bonds2

About 2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol

2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol (PubChem CID 144937190) has the molecular formula C23H26F3NOS and a molecular weight of 421.53 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol
PubChem CID144937190
Molecular FormulaC23H26F3NOS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol
SMILESCC1(C)CC(c2ccc(C(F)(F)F)cc2C2CCNCC2)c2ccc(S)cc2O1
InChIInChI=1S/C23H26F3NOS/c1-22(2)13-20(18-6-4-16(29)12-21(18)28-22)17-5-3-15(23(24,25)26)11-19(17)14-7-9-27-10-8-14/h3-6,11-12,14,20,27,29H,7-10,13H2,1-2H3
InChIKeyBJVXZIAVZGIOGJ-UHFFFAOYSA-N
XLogP6.15
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol?
The IUPAC name of 2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol (CID 144937190) is 2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol.
What is the SMILES notation for 2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol?
The canonical SMILES for 2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol is CC1(C)CC(c2ccc(C(F)(F)F)cc2C2CCNCC2)c2ccc(S)cc2O1.
What is the InChIKey of 2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol?
The InChIKey is BJVXZIAVZGIOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NOS/c1-22(2)13-20(18-6-4-16(29)12-21(18)28-22)17-5-3-15(23(24,25)26)11-19(17)14-7-9-27-10-8-14/h3-6,11-12,14,20,27,29H,7-10,13H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol?
2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol has a molecular weight of 421.53 g/mol, XLogP of 6.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-7-thiol is sourced from PubChem (CID 144937190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).