N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline

C25H23F3N2OS — CID 166755866

IUPACN-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NSN2CCCC(=C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C25H23F3N2OS/c26-25(27,28)31-23-15-13-22(14-16-23)29-32-30-17-7-12-21(18-30)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16,29H,7,12,17-18H2
InChIKeyYNKHFJSZUZIJLR-UHFFFAOYSA-N
MW456.53 g/mol
LogP7.16
Rot. Bonds6

About N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline

N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline (PubChem CID 166755866) has the molecular formula C25H23F3N2OS and a molecular weight of 456.53 g/mol. Its IUPAC name is N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline
PubChem CID166755866
Molecular FormulaC25H23F3N2OS
Molecular Weight456.53 g/mol
Exact Mass456.15
IUPAC NameN-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NSN2CCCC(=C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C25H23F3N2OS/c26-25(27,28)31-23-15-13-22(14-16-23)29-32-30-17-7-12-21(18-30)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16,29H,7,12,17-18H2
InChIKeyYNKHFJSZUZIJLR-UHFFFAOYSA-N
XLogP7.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trifluoromethoxybenzene
CID 157402708
N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline
CID 166755879
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-5-ol
CID 90909882
(E)-4-oxo-4-phenyl-N-[4-(trifluoromethoxy)phenyl]but-2-enamide
CID 19972048
1-[(2-morpholin-4-yl-2-oxo-1-phenylethylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 54115151
CID 175394563
CID 175394563
trifluoromethoxybenzene fluoride
CID 158305019
6-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 170101789
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084833

Frequently Asked Questions

What is the IUPAC name of N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline?
The IUPAC name of N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline (CID 166755866) is N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NSN2CCCC(=C(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline?
The InChIKey is YNKHFJSZUZIJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2OS/c26-25(27,28)31-23-15-13-22(14-16-23)29-32-30-17-7-12-21(18-30)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16,29H,7,12,17-18H2.
What are the key properties of N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline?
N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline has a molecular weight of 456.53 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzhydrylidenepiperidin-1-yl)sulfanyl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 166755866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).