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

C21H14F6N4O3S — CID 118734987

IUPAC1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)(F)F)n1
InChIInChI=1S/C21H14F6N4O3S/c1-31-9-14(17(30-31)20(22,23)24)18(32)28-12-4-7-16-15(8-12)29-19(33-16)35-10-11-2-5-13(6-3-11)34-21(25,26)27/h2-9H,10H2,1H3,(H,28,32)
InChIKeyDYDQASHLLHLBJO-UHFFFAOYSA-N
MW516.42 g/mol
LogP6.02
Rot. Bonds6

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

1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 118734987) has the molecular formula C21H14F6N4O3S and a molecular weight of 516.42 g/mol. Its IUPAC name is 1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID118734987
Molecular FormulaC21H14F6N4O3S
Molecular Weight516.42 g/mol
Exact Mass516.07
IUPAC Name1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)(F)F)n1
InChIInChI=1S/C21H14F6N4O3S/c1-31-9-14(17(30-31)20(22,23)24)18(32)28-12-4-7-16-15(8-12)29-19(33-16)35-10-11-2-5-13(6-3-11)34-21(25,26)27/h2-9H,10H2,1H3,(H,28,32)
InChIKeyDYDQASHLLHLBJO-UHFFFAOYSA-N
XLogP6.02
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 118734987) is 1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DYDQASHLLHLBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O3S/c1-31-9-14(17(30-31)20(22,23)24)18(32)28-12-4-7-16-15(8-12)29-19(33-16)35-10-11-2-5-13(6-3-11)34-21(25,26)27/h2-9H,10H2,1H3,(H,28,32).
What are the key properties of 1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 516.42 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118734987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).