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

C21H14F6N4O2S — CID 118734997

IUPAC1-methyl-3-(trifluoromethyl)-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)F)n1
InChIInChI=1S/C21H14F6N4O2S/c1-31-9-14(17(30-31)21(25,26)27)18(32)28-13-6-7-16-15(8-13)29-19(33-16)34-10-11-2-4-12(5-3-11)20(22,23)24/h2-9H,10H2,1H3,(H,28,32)
InChIKeyXZDSOGWLMOHINL-UHFFFAOYSA-N
MW500.42 g/mol
LogP6.14
Rot. Bonds5

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

1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide (PubChem CID 118734997) has the molecular formula C21H14F6N4O2S and a molecular weight of 500.42 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
PubChem CID118734997
Molecular FormulaC21H14F6N4O2S
Molecular Weight500.42 g/mol
Exact Mass500.07
IUPAC Name1-methyl-3-(trifluoromethyl)-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)F)n1
InChIInChI=1S/C21H14F6N4O2S/c1-31-9-14(17(30-31)21(25,26)27)18(32)28-13-6-7-16-15(8-13)29-19(33-16)34-10-11-2-4-12(5-3-11)20(22,23)24/h2-9H,10H2,1H3,(H,28,32)
InChIKeyXZDSOGWLMOHINL-UHFFFAOYSA-N
XLogP6.14
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide (CID 118734997) is 1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-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)F)n1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
The InChIKey is XZDSOGWLMOHINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O2S/c1-31-9-14(17(30-31)21(25,26)27)18(32)28-13-6-7-16-15(8-13)29-19(33-16)34-10-11-2-4-12(5-3-11)20(22,23)24/h2-9H,10H2,1H3,(H,28,32).
What are the key properties of 1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide?
1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide has a molecular weight of 500.42 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 118734997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).