N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide

C23H18F6N4O3 — CID 166652809

IUPACN-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESC[C@H](c1ccc(CC(F)(F)F)cc1CC(F)(F)F)n1cc(NC(=O)c2cc(-c3ccco3)on2)cn1
InChIInChI=1S/C23H18F6N4O3/c1-13(17-5-4-14(9-22(24,25)26)7-15(17)10-23(27,28)29)33-12-16(11-30-33)31-21(34)18-8-20(36-32-18)19-3-2-6-35-19/h2-8,11-13H,9-10H2,1H3,(H,31,34)/t13-/m1/s1
InChIKeyILRGVDJOVSXEEI-CYBMUJFWSA-N
MW512.41 g/mol
LogP6.20
Rot. Bonds7

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

N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 166652809) has the molecular formula C23H18F6N4O3 and a molecular weight of 512.41 g/mol. Its IUPAC name is N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID166652809
Molecular FormulaC23H18F6N4O3
Molecular Weight512.41 g/mol
Exact Mass512.13
IUPAC NameN-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESC[C@H](c1ccc(CC(F)(F)F)cc1CC(F)(F)F)n1cc(NC(=O)c2cc(-c3ccco3)on2)cn1
InChIInChI=1S/C23H18F6N4O3/c1-13(17-5-4-14(9-22(24,25)26)7-15(17)10-23(27,28)29)33-12-16(11-30-33)31-21(34)18-8-20(36-32-18)19-3-2-6-35-19/h2-8,11-13H,9-10H2,1H3,(H,31,34)/t13-/m1/s1
InChIKeyILRGVDJOVSXEEI-CYBMUJFWSA-N
XLogP6.20
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.41
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (CID 166652809) is N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is C[C@H](c1ccc(CC(F)(F)F)cc1CC(F)(F)F)n1cc(NC(=O)c2cc(-c3ccco3)on2)cn1.
What is the InChIKey of N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is ILRGVDJOVSXEEI-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18F6N4O3/c1-13(17-5-4-14(9-22(24,25)26)7-15(17)10-23(27,28)29)33-12-16(11-30-33)31-21(34)18-8-20(36-32-18)19-3-2-6-35-19/h2-8,11-13H,9-10H2,1H3,(H,31,34)/t13-/m1/s1.
What are the key properties of N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 512.41 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R)-1-[2,4-bis(2,2,2-trifluoroethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 166652809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).