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

C20H14F4N4O2S — CID 118734999

IUPACN-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(F)cc4)nc3c2)c(C(F)(F)F)n1
InChIInChI=1S/C20H14F4N4O2S/c1-28-9-14(17(27-28)20(22,23)24)18(29)25-13-6-7-16-15(8-13)26-19(30-16)31-10-11-2-4-12(21)5-3-11/h2-9H,10H2,1H3,(H,25,29)
InChIKeyLNHMHRSDESPMQW-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.26
Rot. Bonds5

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

N-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 118734999) has the molecular formula C20H14F4N4O2S and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID118734999
Molecular FormulaC20H14F4N4O2S
Molecular Weight450.42 g/mol
Exact Mass450.08
IUPAC NameN-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(F)cc4)nc3c2)c(C(F)(F)F)n1
InChIInChI=1S/C20H14F4N4O2S/c1-28-9-14(17(27-28)20(22,23)24)18(29)25-13-6-7-16-15(8-13)26-19(30-16)31-10-11-2-4-12(21)5-3-11/h2-9H,10H2,1H3,(H,25,29)
InChIKeyLNHMHRSDESPMQW-UHFFFAOYSA-N
XLogP5.26
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 118734999) is N-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(F)cc4)nc3c2)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LNHMHRSDESPMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O2S/c1-28-9-14(17(27-28)20(22,23)24)18(29)25-13-6-7-16-15(8-13)26-19(30-16)31-10-11-2-4-12(21)5-3-11/h2-9H,10H2,1H3,(H,25,29).
What are the key properties of N-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118734999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).