1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C28H28F8N2O2 — CID 153313905

IUPAC1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C28H28F8N2O2/c1-17(39)37-13-11-19(12-14-37)24(40)38-15-23(25(2,16-38)20-7-9-22(29)10-8-20)18-3-5-21(6-4-18)26(30,27(31,32)33)28(34,35)36/h3-10,19,23H,11-16H2,1-2H3/t23-,25+/m0/s1
InChIKeyNGSPJHSAVUXBGJ-UKILVPOCSA-N
MW576.53 g/mol
LogP6.26
Rot. Bonds4

About 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 153313905) has the molecular formula C28H28F8N2O2 and a molecular weight of 576.53 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID153313905
Molecular FormulaC28H28F8N2O2
Molecular Weight576.53 g/mol
Exact Mass576.20
IUPAC Name1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C28H28F8N2O2/c1-17(39)37-13-11-19(12-14-37)24(40)38-15-23(25(2,16-38)20-7-9-22(29)10-8-20)18-3-5-21(6-4-18)26(30,27(31,32)33)28(34,35)36/h3-10,19,23H,11-16H2,1-2H3/t23-,25+/m0/s1
InChIKeyNGSPJHSAVUXBGJ-UKILVPOCSA-N
XLogP6.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 153313905) is 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is NGSPJHSAVUXBGJ-UKILVPOCSA-N. The full InChI is InChI=1S/C28H28F8N2O2/c1-17(39)37-13-11-19(12-14-37)24(40)38-15-23(25(2,16-38)20-7-9-22(29)10-8-20)18-3-5-21(6-4-18)26(30,27(31,32)33)28(34,35)36/h3-10,19,23H,11-16H2,1-2H3/t23-,25+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 576.53 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 153313905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).