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

C22H14ClF6N5O2 — CID 149226774

IUPACN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide
SMILESCC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ncccc3Cl)on2)cn1
InChIInChI=1S/C22H14ClF6N5O2/c1-11(14-5-4-12(21(24,25)26)7-15(14)22(27,28)29)34-10-13(9-31-34)32-20(35)17-8-18(36-33-17)19-16(23)3-2-6-30-19/h2-11H,1H3,(H,32,35)
InChIKeyXJNGFMOXJLPRFO-UHFFFAOYSA-N
MW529.83 g/mol
LogP6.49
Rot. Bonds5

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

N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide (PubChem CID 149226774) has the molecular formula C22H14ClF6N5O2 and a molecular weight of 529.83 g/mol. Its IUPAC name is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide
PubChem CID149226774
Molecular FormulaC22H14ClF6N5O2
Molecular Weight529.83 g/mol
Exact Mass529.07
IUPAC NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide
SMILESCC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ncccc3Cl)on2)cn1
InChIInChI=1S/C22H14ClF6N5O2/c1-11(14-5-4-12(21(24,25)26)7-15(14)22(27,28)29)34-10-13(9-31-34)32-20(35)17-8-18(36-33-17)19-16(23)3-2-6-30-19/h2-11H,1H3,(H,32,35)
InChIKeyXJNGFMOXJLPRFO-UHFFFAOYSA-N
XLogP6.49
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.83
LogP ≤ 56.49
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-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide (CID 149226774) is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide is CC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ncccc3Cl)on2)cn1.
What is the InChIKey of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide?
The InChIKey is XJNGFMOXJLPRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF6N5O2/c1-11(14-5-4-12(21(24,25)26)7-15(14)22(27,28)29)34-10-13(9-31-34)32-20(35)17-8-18(36-33-17)19-16(23)3-2-6-30-19/h2-11H,1H3,(H,32,35).
What are the key properties of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide?
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide has a molecular weight of 529.83 g/mol, XLogP of 6.49, 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-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 149226774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).