3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide

C21H15F5N4O3S — CID 118734988

IUPAC3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)F)n1
InChIInChI=1S/C21H15F5N4O3S/c1-30-9-14(17(29-30)18(22)23)19(31)27-12-4-7-16-15(8-12)28-20(32-16)34-10-11-2-5-13(6-3-11)33-21(24,25)26/h2-9,18H,10H2,1H3,(H,27,31)
InChIKeyUDMSNYGPWRZYKM-UHFFFAOYSA-N
MW498.43 g/mol
LogP5.94
Rot. Bonds7

About 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide

3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide (PubChem CID 118734988) has the molecular formula C21H15F5N4O3S and a molecular weight of 498.43 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
PubChem CID118734988
Molecular FormulaC21H15F5N4O3S
Molecular Weight498.43 g/mol
Exact Mass498.08
IUPAC Name3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)F)n1
InChIInChI=1S/C21H15F5N4O3S/c1-30-9-14(17(29-30)18(22)23)19(31)27-12-4-7-16-15(8-12)28-20(32-16)34-10-11-2-5-13(6-3-11)33-21(24,25)26/h2-9,18H,10H2,1H3,(H,27,31)
InChIKeyUDMSNYGPWRZYKM-UHFFFAOYSA-N
XLogP5.94
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide (CID 118734988) is 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
The InChIKey is UDMSNYGPWRZYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N4O3S/c1-30-9-14(17(29-30)18(22)23)19(31)27-12-4-7-16-15(8-12)28-20(32-16)34-10-11-2-5-13(6-3-11)33-21(24,25)26/h2-9,18H,10H2,1H3,(H,27,31).
What are the key properties of 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide has a molecular weight of 498.43 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 118734988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).