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

C21H15F5N4O2S — CID 118734998

IUPAC3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(C(F)(F)F)cc4)nc3c2)c(C(F)F)n1
InChIInChI=1S/C21H15F5N4O2S/c1-30-9-14(17(29-30)18(22)23)19(31)27-13-6-7-16-15(8-13)28-20(32-16)33-10-11-2-4-12(5-3-11)21(24,25)26/h2-9,18H,10H2,1H3,(H,27,31)
InChIKeyDEIWCIDARLSYBV-UHFFFAOYSA-N
MW482.43 g/mol
LogP6.06
Rot. Bonds6

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

3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide (PubChem CID 118734998) has the molecular formula C21H15F5N4O2S and a molecular weight of 482.43 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
PubChem CID118734998
Molecular FormulaC21H15F5N4O2S
Molecular Weight482.43 g/mol
Exact Mass482.08
IUPAC Name3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(C(F)(F)F)cc4)nc3c2)c(C(F)F)n1
InChIInChI=1S/C21H15F5N4O2S/c1-30-9-14(17(29-30)18(22)23)19(31)27-13-6-7-16-15(8-13)28-20(32-16)33-10-11-2-4-12(5-3-11)21(24,25)26/h2-9,18H,10H2,1H3,(H,27,31)
InChIKeyDEIWCIDARLSYBV-UHFFFAOYSA-N
XLogP6.06
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.43
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide (CID 118734998) is 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(C(F)(F)F)cc4)nc3c2)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
The InChIKey is DEIWCIDARLSYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N4O2S/c1-30-9-14(17(29-30)18(22)23)19(31)27-13-6-7-16-15(8-13)28-20(32-16)33-10-11-2-4-12(5-3-11)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-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide has a molecular weight of 482.43 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 118734998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).