N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C20H13F5N4O2S — CID 118734995

IUPACN-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(F)c(F)c4)nc3c2)c(C(F)(F)F)n1
InChIInChI=1S/C20H13F5N4O2S/c1-29-8-12(17(28-29)20(23,24)25)18(30)26-11-3-5-16-15(7-11)27-19(31-16)32-9-10-2-4-13(21)14(22)6-10/h2-8H,9H2,1H3,(H,26,30)
InChIKeyWUFNXKBYZYHALE-UHFFFAOYSA-N
MW468.41 g/mol
LogP5.40
Rot. Bonds5

About N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 118734995) has the molecular formula C20H13F5N4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID118734995
Molecular FormulaC20H13F5N4O2S
Molecular Weight468.41 g/mol
Exact Mass468.07
IUPAC NameN-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(F)c(F)c4)nc3c2)c(C(F)(F)F)n1
InChIInChI=1S/C20H13F5N4O2S/c1-29-8-12(17(28-29)20(23,24)25)18(30)26-11-3-5-16-15(7-11)27-19(31-16)32-9-10-2-4-13(21)14(22)6-10/h2-8H,9H2,1H3,(H,26,30)
InChIKeyWUFNXKBYZYHALE-UHFFFAOYSA-N
XLogP5.40
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 118734995) is N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(F)c(F)c4)nc3c2)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WUFNXKBYZYHALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N4O2S/c1-29-8-12(17(28-29)20(23,24)25)18(30)26-11-3-5-16-15(7-11)27-19(31-16)32-9-10-2-4-13(21)14(22)6-10/h2-8H,9H2,1H3,(H,26,30).
What are the key properties of N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 468.41 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118734995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).