N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C16H11ClF5N5O2 — CID 164846770

IUPACN-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C(F)F)c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C16H11ClF5N5O2/c1-7(14-24-12(26-29-14)8-3-2-4-9(17)5-8)23-13(28)10-6-11(16(20,21)22)25-27(10)15(18)19/h2-7,15H,1H3,(H,23,28)/t7-/m0/s1
InChIKeySKMRKHBMDOTWBI-ZETCQYMHSA-N
MW435.74 g/mol
LogP4.49
Rot. Bonds5

About N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 164846770) has the molecular formula C16H11ClF5N5O2 and a molecular weight of 435.74 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID164846770
Molecular FormulaC16H11ClF5N5O2
Molecular Weight435.74 g/mol
Exact Mass435.05
IUPAC NameN-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C(F)F)c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C16H11ClF5N5O2/c1-7(14-24-12(26-29-14)8-3-2-4-9(17)5-8)23-13(28)10-6-11(16(20,21)22)25-27(10)15(18)19/h2-7,15H,1H3,(H,23,28)/t7-/m0/s1
InChIKeySKMRKHBMDOTWBI-ZETCQYMHSA-N
XLogP4.49
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.74
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 164846770) is N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C(F)F)c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SKMRKHBMDOTWBI-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H11ClF5N5O2/c1-7(14-24-12(26-29-14)8-3-2-4-9(17)5-8)23-13(28)10-6-11(16(20,21)22)25-27(10)15(18)19/h2-7,15H,1H3,(H,23,28)/t7-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 435.74 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 164846770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).