(1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite

C58H48F7N9O3S — CID 160930899

IUPAC(1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite
SMILESCSF.O=C(Nc1ccn(-c2ccccc2)n1)C1(c2ccccc2)CC1(F)F.O=C(Nc1ccn(-c2ccccc2)n1)[C@@]1(c2ccccc2)CC1(F)F.O=C(Nc1ccn(-c2ccccc2)n1)[C@]1(c2ccccc2)CC1(F)F
InChIInChI=1S/3C19H15F2N3O.CH3FS/c3*20-19(21)13-18(19,14-7-3-1-4-8-14)17(25)22-16-11-12-24(23-16)15-9-5-2-6-10-15;1-3-2/h3*1-12H,13H2,(H,22,23,25);1H3/t2*18-;;/m10../s1
InChIKeySTGFKCYWFFLYQJ-PNEGYFAFSA-N
MW1084.14 g/mol
LogP12.60
Rot. Bonds12

About (1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite

(1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite (PubChem CID 160930899) has the molecular formula C58H48F7N9O3S and a molecular weight of 1084.14 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite
PubChem CID160930899
Molecular FormulaC58H48F7N9O3S
Molecular Weight1084.14 g/mol
Exact Mass1083.35
IUPAC Name(1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite
SMILESCSF.O=C(Nc1ccn(-c2ccccc2)n1)C1(c2ccccc2)CC1(F)F.O=C(Nc1ccn(-c2ccccc2)n1)[C@@]1(c2ccccc2)CC1(F)F.O=C(Nc1ccn(-c2ccccc2)n1)[C@]1(c2ccccc2)CC1(F)F
InChIInChI=1S/3C19H15F2N3O.CH3FS/c3*20-19(21)13-18(19,14-7-3-1-4-8-14)17(25)22-16-11-12-24(23-16)15-9-5-2-6-10-15;1-3-2/h3*1-12H,13H2,(H,22,23,25);1H3/t2*18-;;/m10../s1
InChIKeySTGFKCYWFFLYQJ-PNEGYFAFSA-N
XLogP12.60
TPSA140.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.14
LogP ≤ 512.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite?
The IUPAC name of (1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite (CID 160930899) is (1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite.
What is the SMILES notation for (1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite?
The canonical SMILES for (1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite is CSF.O=C(Nc1ccn(-c2ccccc2)n1)C1(c2ccccc2)CC1(F)F.O=C(Nc1ccn(-c2ccccc2)n1)[C@@]1(c2ccccc2)CC1(F)F.O=C(Nc1ccn(-c2ccccc2)n1)[C@]1(c2ccccc2)CC1(F)F.
What is the InChIKey of (1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite?
The InChIKey is STGFKCYWFFLYQJ-PNEGYFAFSA-N. The full InChI is InChI=1S/3C19H15F2N3O.CH3FS/c3*20-19(21)13-18(19,14-7-3-1-4-8-14)17(25)22-16-11-12-24(23-16)15-9-5-2-6-10-15;1-3-2/h3*1-12H,13H2,(H,22,23,25);1H3/t2*18-;;/m10../s1.
What are the key properties of (1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite?
(1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite has a molecular weight of 1084.14 g/mol, XLogP of 12.60, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;(1R)-2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;2,2-difluoro-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide;methyl thiohypofluorite is sourced from PubChem (CID 160930899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).