1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone

C29H31F7N2O4 — CID 153262716

IUPAC1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C29H31F7N2O4/c1-26(20-7-9-22(30)10-8-20)17-38(25(40)19-11-13-37(14-12-19)24(39)16-42-2)15-23(26)18-3-5-21(6-4-18)27(41,28(31,32)33)29(34,35)36/h3-10,19,23,41H,11-17H2,1-2H3/t23-,26+/m0/s1
InChIKeyWVOHMJUIXOIMSP-JYFHCDHNSA-N
MW604.56 g/mol
LogP4.91
Rot. Bonds6

About 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone

1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 153262716) has the molecular formula C29H31F7N2O4 and a molecular weight of 604.56 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone
PubChem CID153262716
Molecular FormulaC29H31F7N2O4
Molecular Weight604.56 g/mol
Exact Mass604.22
IUPAC Name1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C29H31F7N2O4/c1-26(20-7-9-22(30)10-8-20)17-38(25(40)19-11-13-37(14-12-19)24(39)16-42-2)15-23(26)18-3-5-21(6-4-18)27(41,28(31,32)33)29(34,35)36/h3-10,19,23,41H,11-17H2,1-2H3/t23-,26+/m0/s1
InChIKeyWVOHMJUIXOIMSP-JYFHCDHNSA-N
XLogP4.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone (CID 153262716) is 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is WVOHMJUIXOIMSP-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H31F7N2O4/c1-26(20-7-9-22(30)10-8-20)17-38(25(40)19-11-13-37(14-12-19)24(39)16-42-2)15-23(26)18-3-5-21(6-4-18)27(41,28(31,32)33)29(34,35)36/h3-10,19,23,41H,11-17H2,1-2H3/t23-,26+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 604.56 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 153262716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).