2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide

C20H18F7N5O2 — CID 177049999

IUPAC2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1.NC(=O)c1cn(C(F)(F)F)nc1C(F)F
InChIInChI=1S/C14H14F2N2O.C6H4F5N3O/c1-14(15,16)12-8-9(6-7-17-12)13-18-10-4-2-3-5-11(10)19-13;7-4(8)3-2(5(12)15)1-14(13-3)6(9,10)11/h6-8H,2-5H2,1H3;1,4H,(H2,12,15)
InChIKeyRNAQGMAYXOAJHY-UHFFFAOYSA-N
MW493.38 g/mol
LogP5.12
Rot. Bonds4

About 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide

2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 177049999) has the molecular formula C20H18F7N5O2 and a molecular weight of 493.38 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID177049999
Molecular FormulaC20H18F7N5O2
Molecular Weight493.38 g/mol
Exact Mass493.13
IUPAC Name2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1.NC(=O)c1cn(C(F)(F)F)nc1C(F)F
InChIInChI=1S/C14H14F2N2O.C6H4F5N3O/c1-14(15,16)12-8-9(6-7-17-12)13-18-10-4-2-3-5-11(10)19-13;7-4(8)3-2(5(12)15)1-14(13-3)6(9,10)11/h6-8H,2-5H2,1H3;1,4H,(H2,12,15)
InChIKeyRNAQGMAYXOAJHY-UHFFFAOYSA-N
XLogP5.12
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide (CID 177049999) is 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide is CC(F)(F)c1cc(-c2nc3c(o2)CCCC3)ccn1.NC(=O)c1cn(C(F)(F)F)nc1C(F)F.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RNAQGMAYXOAJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O.C6H4F5N3O/c1-14(15,16)12-8-9(6-7-17-12)13-18-10-4-2-3-5-11(10)19-13;7-4(8)3-2(5(12)15)1-14(13-3)6(9,10)11/h6-8H,2-5H2,1H3;1,4H,(H2,12,15).
What are the key properties of 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide?
2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 493.38 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazole;3-(difluoromethyl)-1-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 177049999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).