N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide

C22H14F4N4OS — CID 11612275

IUPACN-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncc2)cc1
InChIInChI=1S/C22H14F4N4OS/c23-19-16(2-1-3-17(19)22(24,25)26)18-12-32-21(29-18)30-20(31)13-4-6-14(7-5-13)28-15-8-10-27-11-9-15/h1-12H,(H,27,28)(H,29,30,31)
InChIKeyDLAYCJBYBGIRHS-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.36
Rot. Bonds5

About N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide

N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide (PubChem CID 11612275) has the molecular formula C22H14F4N4OS and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide
PubChem CID11612275
Molecular FormulaC22H14F4N4OS
Molecular Weight458.44 g/mol
Exact Mass458.08
IUPAC NameN-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncc2)cc1
InChIInChI=1S/C22H14F4N4OS/c23-19-16(2-1-3-17(19)22(24,25)26)18-12-32-21(29-18)30-20(31)13-4-6-14(7-5-13)28-15-8-10-27-11-9-15/h1-12H,(H,27,28)(H,29,30,31)
InChIKeyDLAYCJBYBGIRHS-UHFFFAOYSA-N
XLogP6.36
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide?
The IUPAC name of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide (CID 11612275) is N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide?
The canonical SMILES for N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncc2)cc1.
What is the InChIKey of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide?
The InChIKey is DLAYCJBYBGIRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4OS/c23-19-16(2-1-3-17(19)22(24,25)26)18-12-32-21(29-18)30-20(31)13-4-6-14(7-5-13)28-15-8-10-27-11-9-15/h1-12H,(H,27,28)(H,29,30,31).
What are the key properties of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide?
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide has a molecular weight of 458.44 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyridin-4-ylamino)benzamide is sourced from PubChem (CID 11612275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).