4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile

C27H22F6N4O2 — CID 24989716

IUPAC4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile
SMILESCC(C)(N[C@@H]1C[C@H](c2cccc(OC(F)(F)F)c2)N(c2ccc(C#N)cc2)C1=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H22F6N4O2/c1-25(2,18-8-11-23(35-15-18)26(28,29)30)36-21-13-22(17-4-3-5-20(12-17)39-27(31,32)33)37(24(21)38)19-9-6-16(14-34)7-10-19/h3-12,15,21-22,36H,13H2,1-2H3/t21-,22-/m1/s1
InChIKeyFURZFFPGACEWJL-FGZHOGPDSA-N
MW548.49 g/mol
LogP6.24
Rot. Bonds6

About 4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile

4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile (PubChem CID 24989716) has the molecular formula C27H22F6N4O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile
PubChem CID24989716
Molecular FormulaC27H22F6N4O2
Molecular Weight548.49 g/mol
Exact Mass548.16
IUPAC Name4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile
SMILESCC(C)(N[C@@H]1C[C@H](c2cccc(OC(F)(F)F)c2)N(c2ccc(C#N)cc2)C1=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H22F6N4O2/c1-25(2,18-8-11-23(35-15-18)26(28,29)30)36-21-13-22(17-4-3-5-20(12-17)39-27(31,32)33)37(24(21)38)19-9-6-16(14-34)7-10-19/h3-12,15,21-22,36H,13H2,1-2H3/t21-,22-/m1/s1
InChIKeyFURZFFPGACEWJL-FGZHOGPDSA-N
XLogP6.24
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile (CID 24989716) is 4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile is CC(C)(N[C@@H]1C[C@H](c2cccc(OC(F)(F)F)c2)N(c2ccc(C#N)cc2)C1=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is FURZFFPGACEWJL-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H22F6N4O2/c1-25(2,18-8-11-23(35-15-18)26(28,29)30)36-21-13-22(17-4-3-5-20(12-17)39-27(31,32)33)37(24(21)38)19-9-6-16(14-34)7-10-19/h3-12,15,21-22,36H,13H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of 4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile?
4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 548.49 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-2-oxo-5-[3-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylamino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 24989716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).