(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide

C30H39F2N3O3 — CID 90018358

IUPAC(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3CCC[C@H]3C(N)=O)cc2)CC1
InChIInChI=1S/C30H39F2N3O3/c1-3-30(32,4-2)20-34-17-14-21(15-18-34)19-38-23-12-10-22(11-13-23)24-7-5-8-25(31)27(24)29(37)35-16-6-9-26(35)28(33)36/h5,7-8,10-13,21,26H,3-4,6,9,14-20H2,1-2H3,(H2,33,36)/t26-/m0/s1
InChIKeyIWTQHVLQOVTRNY-SANMLTNESA-N
MW527.66 g/mol
LogP5.20
Rot. Bonds10

About (2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide (PubChem CID 90018358) has the molecular formula C30H39F2N3O3 and a molecular weight of 527.66 g/mol. Its IUPAC name is (2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
PubChem CID90018358
Molecular FormulaC30H39F2N3O3
Molecular Weight527.66 g/mol
Exact Mass527.30
IUPAC Name(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3CCC[C@H]3C(N)=O)cc2)CC1
InChIInChI=1S/C30H39F2N3O3/c1-3-30(32,4-2)20-34-17-14-21(15-18-34)19-38-23-12-10-22(11-13-23)24-7-5-8-25(31)27(24)29(37)35-16-6-9-26(35)28(33)36/h5,7-8,10-13,21,26H,3-4,6,9,14-20H2,1-2H3,(H2,33,36)/t26-/m0/s1
InChIKeyIWTQHVLQOVTRNY-SANMLTNESA-N
XLogP5.20
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 123904956
(2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide
CID 118109837
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
(2S)-1-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 118126003
(2S,4S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-fluoro-2-methylpyrrolidine-2-carboxylic acid
CID 118109877
(2S)-1-[2-fluoro-6-[2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 118125915
(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118119098
[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017434
1-[2-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018355
(2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide
CID 118118967
1-[4-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123345486
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide (CID 90018358) is (2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide is CCC(F)(CC)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3CCC[C@H]3C(N)=O)cc2)CC1.
What is the InChIKey of (2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide?
The InChIKey is IWTQHVLQOVTRNY-SANMLTNESA-N. The full InChI is InChI=1S/C30H39F2N3O3/c1-3-30(32,4-2)20-34-17-14-21(15-18-34)19-38-23-12-10-22(11-13-23)24-7-5-8-25(31)27(24)29(37)35-16-6-9-26(35)28(33)36/h5,7-8,10-13,21,26H,3-4,6,9,14-20H2,1-2H3,(H2,33,36)/t26-/m0/s1.
What are the key properties of (2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 527.66 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90018358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).