(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

C28H36FN3O4 — CID 118147792

IUPAC(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)C[C@H]4C(N)=O)cc3)cc2)CC1
InChIInChI=1S/C28H36FN3O4/c1-28(2,29)18-31-13-11-19(12-14-31)17-36-24-9-7-21(8-10-24)20-3-5-22(6-4-20)27(35)32-16-23(33)15-25(32)26(30)34/h3-10,19,23,25,33H,11-18H2,1-2H3,(H2,30,34)/t23-,25+/m1/s1
InChIKeyAFWOEQXPNBWQND-NOZRDPDXSA-N
MW497.61 g/mol
LogP3.25
Rot. Bonds8

About (2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 118147792) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is (2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID118147792
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)C[C@H]4C(N)=O)cc3)cc2)CC1
InChIInChI=1S/C28H36FN3O4/c1-28(2,29)18-31-13-11-19(12-14-31)17-36-24-9-7-21(8-10-24)20-3-5-22(6-4-20)27(35)32-16-23(33)15-25(32)26(30)34/h3-10,19,23,25,33H,11-18H2,1-2H3,(H2,30,34)/t23-,25+/m1/s1
InChIKeyAFWOEQXPNBWQND-NOZRDPDXSA-N
XLogP3.25
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 118147792) is (2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)C[C@H]4C(N)=O)cc3)cc2)CC1.
What is the InChIKey of (2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is AFWOEQXPNBWQND-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-28(2,29)18-31-13-11-19(12-14-31)17-36-24-9-7-21(8-10-24)20-3-5-22(6-4-20)27(35)32-16-23(33)15-25(32)26(30)34/h3-10,19,23,25,33H,11-18H2,1-2H3,(H2,30,34)/t23-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 497.61 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118147792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).