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

C24H33F3N4O2S — CID 142378959

IUPACformamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline
SMILESCN1CCC(O)CC1.FC(F)(F)c1ccc(Nc2ccc(SN3CCCC3)cc2)cc1.NC=O
InChIInChI=1S/C17H17F3N2S.C6H13NO.CH3NO/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;1-7-4-2-6(8)3-5-7;2-1-3/h3-10,21H,1-2,11-12H2;6,8H,2-5H2,1H3;1H,(H2,2,3)
InChIKeyAUDWQIFFYHTLLH-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.73
Rot. Bonds4

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

formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline (PubChem CID 142378959) has the molecular formula C24H33F3N4O2S and a molecular weight of 498.62 g/mol. Its IUPAC name is formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Nameformamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline
PubChem CID142378959
Molecular FormulaC24H33F3N4O2S
Molecular Weight498.62 g/mol
Exact Mass498.23
IUPAC Nameformamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline
SMILESCN1CCC(O)CC1.FC(F)(F)c1ccc(Nc2ccc(SN3CCCC3)cc2)cc1.NC=O
InChIInChI=1S/C17H17F3N2S.C6H13NO.CH3NO/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;1-7-4-2-6(8)3-5-7;2-1-3/h3-10,21H,1-2,11-12H2;6,8H,2-5H2,1H3;1H,(H2,2,3)
InChIKeyAUDWQIFFYHTLLH-UHFFFAOYSA-N
XLogP4.73
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 135126198
1-[4-[2-[(4-Hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 135143931
1-Methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 142378907
formamide;methanol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline
CID 142378956
1-[4-[2-[(4-Hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 166725230
1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)urea
CID 157715752

Frequently Asked Questions

What is the IUPAC name of formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline?
The IUPAC name of formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline (CID 142378959) is formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline is CN1CCC(O)CC1.FC(F)(F)c1ccc(Nc2ccc(SN3CCCC3)cc2)cc1.NC=O.
What is the InChIKey of formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline?
The InChIKey is AUDWQIFFYHTLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2S.C6H13NO.CH3NO/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;1-7-4-2-6(8)3-5-7;2-1-3/h3-10,21H,1-2,11-12H2;6,8H,2-5H2,1H3;1H,(H2,2,3).
What are the key properties of formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline?
formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline has a molecular weight of 498.62 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 142378959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).