2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine

C23H24F5N3S — CID 66621280

IUPAC2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCCCN(C)c1ccc(N)c(-c2nc(Cc3ccc(F)c(F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C23H24F5N3S/c1-3-4-5-10-31(2)19-9-8-18(29)20(21(19)23(26,27)28)22-30-15(13-32-22)11-14-6-7-16(24)17(25)12-14/h6-9,12-13H,3-5,10-11,29H2,1-2H3
InChIKeyDKFNZVYZISULJH-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.91
Rot. Bonds8

About 2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine

2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 66621280) has the molecular formula C23H24F5N3S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine
PubChem CID66621280
Molecular FormulaC23H24F5N3S
Molecular Weight469.52 g/mol
Exact Mass469.16
IUPAC Name2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCCCN(C)c1ccc(N)c(-c2nc(Cc3ccc(F)c(F)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C23H24F5N3S/c1-3-4-5-10-31(2)19-9-8-18(29)20(21(19)23(26,27)28)22-30-15(13-32-22)11-14-6-7-16(24)17(25)12-14/h6-9,12-13H,3-5,10-11,29H2,1-2H3
InChIKeyDKFNZVYZISULJH-UHFFFAOYSA-N
XLogP6.91
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine (CID 66621280) is 2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine is CCCCCN(C)c1ccc(N)c(-c2nc(Cc3ccc(F)c(F)c3)cs2)c1C(F)(F)F.
What is the InChIKey of 2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is DKFNZVYZISULJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N3S/c1-3-4-5-10-31(2)19-9-8-18(29)20(21(19)23(26,27)28)22-30-15(13-32-22)11-14-6-7-16(24)17(25)12-14/h6-9,12-13H,3-5,10-11,29H2,1-2H3.
What are the key properties of 2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine?
2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 469.52 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-N-methyl-4-N-pentyl-3-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 66621280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).