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

C26H20F8N2O — CID 153313895

IUPAC[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)c2ccncc2)C[C@H]1c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H20F8N2O/c1-23(18-6-8-20(27)9-7-18)15-36(22(37)17-10-12-35-13-11-17)14-21(23)16-2-4-19(5-3-16)24(28,25(29,30)31)26(32,33)34/h2-13,21H,14-15H2,1H3/t21-,23+/m0/s1
InChIKeyKPQMLZZPHMHDEB-JTHBVZDNSA-N
MW528.44 g/mol
LogP6.71
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]-pyridin-4-ylmethanone

[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 153313895) has the molecular formula C26H20F8N2O and a molecular weight of 528.44 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]-pyridin-4-ylmethanone.

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]-pyridin-4-ylmethanone
PubChem CID153313895
Molecular FormulaC26H20F8N2O
Molecular Weight528.44 g/mol
Exact Mass528.14
IUPAC Name[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)c2ccncc2)C[C@H]1c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H20F8N2O/c1-23(18-6-8-20(27)9-7-18)15-36(22(37)17-10-12-35-13-11-17)14-21(23)16-2-4-19(5-3-16)24(28,25(29,30)31)26(32,33)34/h2-13,21H,14-15H2,1H3/t21-,23+/m0/s1
InChIKeyKPQMLZZPHMHDEB-JTHBVZDNSA-N
XLogP6.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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]-pyridin-4-ylmethanone?
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]-pyridin-4-ylmethanone (CID 153313895) is [(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-pyridin-4-ylmethanone.
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]-pyridin-4-ylmethanone?
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]-pyridin-4-ylmethanone is C[C@]1(c2ccc(F)cc2)CN(C(=O)c2ccncc2)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]-pyridin-4-ylmethanone?
The InChIKey is KPQMLZZPHMHDEB-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H20F8N2O/c1-23(18-6-8-20(27)9-7-18)15-36(22(37)17-10-12-35-13-11-17)14-21(23)16-2-4-19(5-3-16)24(28,25(29,30)31)26(32,33)34/h2-13,21H,14-15H2,1H3/t21-,23+/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]-pyridin-4-ylmethanone?
[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 528.44 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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]-pyridin-4-ylmethanone is sourced from PubChem (CID 153313895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).