2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide

C20H12F8N2O2S — CID 90831366

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide
SMILESCc1c(F)cc(C(O)NC(=O)c2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1F
InChIInChI=1S/C20H12F8N2O2S/c1-8-13(21)4-9(5-14(8)22)16(31)30-17(32)15-7-29-18(33-15)10-2-11(19(23,24)25)6-12(3-10)20(26,27)28/h2-7,16,31H,1H3,(H,30,32)
InChIKeyNYRCIUSWKYNVFU-UHFFFAOYSA-N
MW496.38 g/mol
LogP5.86
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide (PubChem CID 90831366) has the molecular formula C20H12F8N2O2S and a molecular weight of 496.38 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide
PubChem CID90831366
Molecular FormulaC20H12F8N2O2S
Molecular Weight496.38 g/mol
Exact Mass496.05
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide
SMILESCc1c(F)cc(C(O)NC(=O)c2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1F
InChIInChI=1S/C20H12F8N2O2S/c1-8-13(21)4-9(5-14(8)22)16(31)30-17(32)15-7-29-18(33-15)10-2-11(19(23,24)25)6-12(3-10)20(26,27)28/h2-7,16,31H,1H3,(H,30,32)
InChIKeyNYRCIUSWKYNVFU-UHFFFAOYSA-N
XLogP5.86
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide (CID 90831366) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide is Cc1c(F)cc(C(O)NC(=O)c2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1F.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NYRCIUSWKYNVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F8N2O2S/c1-8-13(21)4-9(5-14(8)22)16(31)30-17(32)15-7-29-18(33-15)10-2-11(19(23,24)25)6-12(3-10)20(26,27)28/h2-7,16,31H,1H3,(H,30,32).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 496.38 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)-hydroxymethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90831366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).