N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

C21H14F6N4O2S — CID 147438760

IUPACN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3cccs3)on2)cn1
InChIInChI=1S/C21H14F6N4O2S/c1-11(14-5-4-12(20(22,23)24)7-15(14)21(25,26)27)31-10-13(9-28-31)29-19(32)16-8-17(33-30-16)18-3-2-6-34-18/h2-11H,1H3,(H,29,32)
InChIKeyDVUKRQPWUQFVRQ-UHFFFAOYSA-N
MW500.42 g/mol
LogP6.50
Rot. Bonds5

About N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 147438760) has the molecular formula C21H14F6N4O2S and a molecular weight of 500.42 g/mol. Its IUPAC name is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID147438760
Molecular FormulaC21H14F6N4O2S
Molecular Weight500.42 g/mol
Exact Mass500.07
IUPAC NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESCC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3cccs3)on2)cn1
InChIInChI=1S/C21H14F6N4O2S/c1-11(14-5-4-12(20(22,23)24)7-15(14)21(25,26)27)31-10-13(9-28-31)29-19(32)16-8-17(33-30-16)18-3-2-6-34-18/h2-11H,1H3,(H,29,32)
InChIKeyDVUKRQPWUQFVRQ-UHFFFAOYSA-N
XLogP6.50
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 ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 147438760) is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is CC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3cccs3)on2)cn1.
What is the InChIKey of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is DVUKRQPWUQFVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O2S/c1-11(14-5-4-12(20(22,23)24)7-15(14)21(25,26)27)31-10-13(9-28-31)29-19(32)16-8-17(33-30-16)18-3-2-6-34-18/h2-11H,1H3,(H,29,32).
What are the key properties of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 500.42 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 147438760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).