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

C30H38F3N3O3 — CID 118118967

IUPAC(2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@@H](F)C[C@H]4C(N)=O)c(F)c3)cc2)CC1
InChIInChI=1S/C30H38F3N3O3/c1-3-30(33,4-2)19-35-13-11-20(12-14-35)18-39-24-8-5-21(6-9-24)22-7-10-25(26(32)15-22)29(38)36-17-23(31)16-27(36)28(34)37/h5-10,15,20,23,27H,3-4,11-14,16-19H2,1-2H3,(H2,34,37)/t23-,27-/m0/s1
InChIKeyCBZMGXSEHOLTLU-HOFKKMOUSA-N
MW545.65 g/mol
LogP5.15
Rot. Bonds10

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

(2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118118967) has the molecular formula C30H38F3N3O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is (2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118118967
Molecular FormulaC30H38F3N3O3
Molecular Weight545.65 g/mol
Exact Mass545.29
IUPAC Name(2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@@H](F)C[C@H]4C(N)=O)c(F)c3)cc2)CC1
InChIInChI=1S/C30H38F3N3O3/c1-3-30(33,4-2)19-35-13-11-20(12-14-35)18-39-24-8-5-21(6-9-24)22-7-10-25(26(32)15-22)29(38)36-17-23(31)16-27(36)28(34)37/h5-10,15,20,23,27H,3-4,11-14,16-19H2,1-2H3,(H2,34,37)/t23-,27-/m0/s1
InChIKeyCBZMGXSEHOLTLU-HOFKKMOUSA-N
XLogP5.15
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118119098
(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 90018358
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774
(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118147792
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017549
[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017668
(2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 118147935
methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 118109798
2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 118118942
1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-5-fluorocyclohexa-2,4-diene-1-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
CID 123336165
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 72700173
1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 118109978

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide (CID 118118967) is (2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@@H](F)C[C@H]4C(N)=O)c(F)c3)cc2)CC1.
What is the InChIKey of (2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is CBZMGXSEHOLTLU-HOFKKMOUSA-N. The full InChI is InChI=1S/C30H38F3N3O3/c1-3-30(33,4-2)19-35-13-11-20(12-14-35)18-39-24-8-5-21(6-9-24)22-7-10-25(26(32)15-22)29(38)36-17-23(31)16-27(36)28(34)37/h5-10,15,20,23,27H,3-4,11-14,16-19H2,1-2H3,(H2,34,37)/t23-,27-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118118967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).