formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline

C19H24F3N3O2S — CID 142378956

IUPACformamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline
SMILESCO.FC(F)(F)c1ccc(Nc2ccc(SN3CCCC3)cc2)cc1.NC=O
InChIInChI=1S/C17H17F3N2S.CH3NO.CH4O/c18-17(19,20)13-3-5-14(6-4-13)21-15-7-9-16(10-8-15)23-22-11-1-2-12-22;2-1-3;1-2/h3-10,21H,1-2,11-12H2;1H,(H2,2,3);2H,1H3
InChIKeyWFTRBESLGAGEKS-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.26
Rot. Bonds4

About formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline

formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline (PubChem CID 142378956) has the molecular formula C19H24F3N3O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Nameformamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline
PubChem CID142378956
Molecular FormulaC19H24F3N3O2S
Molecular Weight415.48 g/mol
Exact Mass415.15
IUPAC Nameformamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline
SMILESCO.FC(F)(F)c1ccc(Nc2ccc(SN3CCCC3)cc2)cc1.NC=O
InChIInChI=1S/C17H17F3N2S.CH3NO.CH4O/c18-17(19,20)13-3-5-14(6-4-13)21-15-7-9-16(10-8-15)23-22-11-1-2-12-22;2-1-3;1-2/h3-10,21H,1-2,11-12H2;1H,(H2,2,3);2H,1H3
InChIKeyWFTRBESLGAGEKS-UHFFFAOYSA-N
XLogP4.26
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline?
The IUPAC name of formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline (CID 142378956) is formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline is CO.FC(F)(F)c1ccc(Nc2ccc(SN3CCCC3)cc2)cc1.NC=O.
What is the InChIKey of formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline?
The InChIKey is WFTRBESLGAGEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2S.CH3NO.CH4O/c18-17(19,20)13-3-5-14(6-4-13)21-15-7-9-16(10-8-15)23-22-11-1-2-12-22;2-1-3;1-2/h3-10,21H,1-2,11-12H2;1H,(H2,2,3);2H,1H3.
What are the key properties of formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline?
formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline has a molecular weight of 415.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 142378956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).