3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one

C22H20F7NO — CID 159446128

IUPAC3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one
SMILESCN1C[C@@H](F)C[C@H]1C(=O)CCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F7NO/c1-30-12-18(23)11-19(30)20(31)6-5-13-3-2-4-14(7-13)15-8-16(21(24,25)26)10-17(9-15)22(27,28)29/h2-4,7-10,18-19H,5-6,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyVGQCGDWIAFJVKD-OALUTQOASA-N
MW447.39 g/mol
LogP5.94
Rot. Bonds5

About 3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one

3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one (PubChem CID 159446128) has the molecular formula C22H20F7NO and a molecular weight of 447.39 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one
PubChem CID159446128
Molecular FormulaC22H20F7NO
Molecular Weight447.39 g/mol
Exact Mass447.14
IUPAC Name3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one
SMILESCN1C[C@@H](F)C[C@H]1C(=O)CCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H20F7NO/c1-30-12-18(23)11-19(30)20(31)6-5-13-3-2-4-14(7-13)15-8-16(21(24,25)26)10-17(9-15)22(27,28)29/h2-4,7-10,18-19H,5-6,11-12H2,1H3/t18-,19-/m0/s1
InChIKeyVGQCGDWIAFJVKD-OALUTQOASA-N
XLogP5.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one (CID 159446128) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one is CN1C[C@@H](F)C[C@H]1C(=O)CCc1cccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one?
The InChIKey is VGQCGDWIAFJVKD-OALUTQOASA-N. The full InChI is InChI=1S/C22H20F7NO/c1-30-12-18(23)11-19(30)20(31)6-5-13-3-2-4-14(7-13)15-8-16(21(24,25)26)10-17(9-15)22(27,28)29/h2-4,7-10,18-19H,5-6,11-12H2,1H3/t18-,19-/m0/s1.
What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one?
3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one has a molecular weight of 447.39 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 159446128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).