N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide

C22H23F3N2OS — CID 169263048

IUPACN-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide
SMILESC/C=C(\SC(=C(C)C)c1ccnc(C(F)(F)F)c1)C(C)NC(=O)c1ccccc1
InChIInChI=1S/C22H23F3N2OS/c1-5-18(15(4)27-21(28)16-9-7-6-8-10-16)29-20(14(2)3)17-11-12-26-19(13-17)22(23,24)25/h5-13,15H,1-4H3,(H,27,28)/b18-5-
InChIKeyXSIJXERCRUMINX-DVZOWYKESA-N
MW420.50 g/mol
LogP6.31
Rot. Bonds6

About N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide

N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide (PubChem CID 169263048) has the molecular formula C22H23F3N2OS and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide
PubChem CID169263048
Molecular FormulaC22H23F3N2OS
Molecular Weight420.50 g/mol
Exact Mass420.15
IUPAC NameN-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide
SMILESC/C=C(\SC(=C(C)C)c1ccnc(C(F)(F)F)c1)C(C)NC(=O)c1ccccc1
InChIInChI=1S/C22H23F3N2OS/c1-5-18(15(4)27-21(28)16-9-7-6-8-10-16)29-20(14(2)3)17-11-12-26-19(13-17)22(23,24)25/h5-13,15H,1-4H3,(H,27,28)/b18-5-
InChIKeyXSIJXERCRUMINX-DVZOWYKESA-N
XLogP6.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide with MolForge

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Related Compounds

(2R)-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid
CID 122049884
N-[(Z)-3-(1-bromo-2-methylprop-1-enyl)sulfanylpent-3-en-2-yl]-3-chlorobenzamide
CID 169263034
N-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 114270139
N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 166519106
(Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one
CID 167430172
2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid
CID 57080428
N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 155435154
N-[(2S)-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide
CID 41083862
N-(1-(18F)fluoropropan-2-yl)(18F)benzamide
CID 177440113
N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609
4,4,4-trifluoro-1-[2-(trifluoromethyl)-4-pyridinyl]butane-1,3-dione
CID 162686719
3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid
CID 112735039

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide (CID 169263048) is N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide is C/C=C(\SC(=C(C)C)c1ccnc(C(F)(F)F)c1)C(C)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide?
The InChIKey is XSIJXERCRUMINX-DVZOWYKESA-N. The full InChI is InChI=1S/C22H23F3N2OS/c1-5-18(15(4)27-21(28)16-9-7-6-8-10-16)29-20(14(2)3)17-11-12-26-19(13-17)22(23,24)25/h5-13,15H,1-4H3,(H,27,28)/b18-5-.
What are the key properties of N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide?
N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide has a molecular weight of 420.50 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]prop-1-enyl]sulfanylpent-3-en-2-yl]benzamide is sourced from PubChem (CID 169263048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).