[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone

C31H28F8N2O — CID 162056849

IUPAC[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)N2CCC(c3ccccc3)C2)C[C@H]1c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H28F8N2O/c1-28(23-11-13-25(32)14-12-23)19-41(27(42)40-16-15-22(17-40)20-5-3-2-4-6-20)18-26(28)21-7-9-24(10-8-21)29(33,30(34,35)36)31(37,38)39/h2-14,22,26H,15-19H2,1H3/t22?,26-,28+/m0/s1
InChIKeyRMZGHHGSWNMTPO-SDKBWILHSA-N
MW596.56 g/mol
LogP8.08
Rot. Bonds4

About [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone

[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 162056849) has the molecular formula C31H28F8N2O and a molecular weight of 596.56 g/mol. Its IUPAC name is [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID162056849
Molecular FormulaC31H28F8N2O
Molecular Weight596.56 g/mol
Exact Mass596.21
IUPAC Name[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)N2CCC(c3ccccc3)C2)C[C@H]1c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H28F8N2O/c1-28(23-11-13-25(32)14-12-23)19-41(27(42)40-16-15-22(17-40)20-5-3-2-4-6-20)18-26(28)21-7-9-24(10-8-21)29(33,30(34,35)36)31(37,38)39/h2-14,22,26H,15-19H2,1H3/t22?,26-,28+/m0/s1
InChIKeyRMZGHHGSWNMTPO-SDKBWILHSA-N
XLogP8.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone (CID 162056849) is [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone is C[C@]1(c2ccc(F)cc2)CN(C(=O)N2CCC(c3ccccc3)C2)C[C@H]1c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is RMZGHHGSWNMTPO-SDKBWILHSA-N. The full InChI is InChI=1S/C31H28F8N2O/c1-28(23-11-13-25(32)14-12-23)19-41(27(42)40-16-15-22(17-40)20-5-3-2-4-6-20)18-26(28)21-7-9-24(10-8-21)29(33,30(34,35)36)31(37,38)39/h2-14,22,26H,15-19H2,1H3/t22?,26-,28+/m0/s1.
What are the key properties of [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone?
[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 596.56 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 162056849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).