4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline

C26H26F3NO2S — CID 135072741

IUPAC4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline
SMILESC=CC[C@@H](c1ccccc1[S@@](=O)c1ccc(C)cc1)[C@H](Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C26H26F3NO2S/c1-4-7-23(25(26(27,28)29)30-19-12-14-20(32-3)15-13-19)22-8-5-6-9-24(22)33(31)21-16-10-18(2)11-17-21/h4-6,8-17,23,25,30H,1,7H2,2-3H3/t23-,25-,33-/m0/s1
InChIKeyWRIJLCSJXLXZRE-ZZEPOTGUSA-N
MW473.56 g/mol
LogP6.87
Rot. Bonds9

About 4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline

4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline (PubChem CID 135072741) has the molecular formula C26H26F3NO2S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline
PubChem CID135072741
Molecular FormulaC26H26F3NO2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline
SMILESC=CC[C@@H](c1ccccc1[S@@](=O)c1ccc(C)cc1)[C@H](Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C26H26F3NO2S/c1-4-7-23(25(26(27,28)29)30-19-12-14-20(32-3)15-13-19)22-8-5-6-9-24(22)33(31)21-16-10-18(2)11-17-21/h4-6,8-17,23,25,30H,1,7H2,2-3H3/t23-,25-,33-/m0/s1
InChIKeyWRIJLCSJXLXZRE-ZZEPOTGUSA-N
XLogP6.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline?
The IUPAC name of 4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline (CID 135072741) is 4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline.
What is the SMILES notation for 4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline?
The canonical SMILES for 4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline is C=CC[C@@H](c1ccccc1[S@@](=O)c1ccc(C)cc1)[C@H](Nc1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of 4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline?
The InChIKey is WRIJLCSJXLXZRE-ZZEPOTGUSA-N. The full InChI is InChI=1S/C26H26F3NO2S/c1-4-7-23(25(26(27,28)29)30-19-12-14-20(32-3)15-13-19)22-8-5-6-9-24(22)33(31)21-16-10-18(2)11-17-21/h4-6,8-17,23,25,30H,1,7H2,2-3H3/t23-,25-,33-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline?
4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline has a molecular weight of 473.56 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline is sourced from PubChem (CID 135072741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).