[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

C30H28F7N3O2 — CID 153313930

IUPAC[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)N2CCC(c3cccnc3)C2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C30H28F7N3O2/c1-27(22-8-10-24(31)11-9-22)18-40(26(41)39-14-12-21(16-39)20-3-2-13-38-15-20)17-25(27)19-4-6-23(7-5-19)28(42,29(32,33)34)30(35,36)37/h2-11,13,15,21,25,42H,12,14,16-18H2,1H3/t21?,25-,27+/m0/s1
InChIKeyDJFATLMUXZPOLD-DCRAVRKTSA-N
MW595.56 g/mol
LogP6.50
Rot. Bonds4

About [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 153313930) has the molecular formula C30H28F7N3O2 and a molecular weight of 595.56 g/mol. Its IUPAC name is [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID153313930
Molecular FormulaC30H28F7N3O2
Molecular Weight595.56 g/mol
Exact Mass595.21
IUPAC Name[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)N2CCC(c3cccnc3)C2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C30H28F7N3O2/c1-27(22-8-10-24(31)11-9-22)18-40(26(41)39-14-12-21(16-39)20-3-2-13-38-15-20)17-25(27)19-4-6-23(7-5-19)28(42,29(32,33)34)30(35,36)37/h2-11,13,15,21,25,42H,12,14,16-18H2,1H3/t21?,25-,27+/m0/s1
InChIKeyDJFATLMUXZPOLD-DCRAVRKTSA-N
XLogP6.50
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 153313930) is [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is C[C@]1(c2ccc(F)cc2)CN(C(=O)N2CCC(c3cccnc3)C2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is DJFATLMUXZPOLD-DCRAVRKTSA-N. The full InChI is InChI=1S/C30H28F7N3O2/c1-27(22-8-10-24(31)11-9-22)18-40(26(41)39-14-12-21(16-39)20-3-2-13-38-15-20)17-25(27)19-4-6-23(7-5-19)28(42,29(32,33)34)30(35,36)37/h2-11,13,15,21,25,42H,12,14,16-18H2,1H3/t21?,25-,27+/m0/s1.
What are the key properties of [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 595.56 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 153313930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).