(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide

C30H39F2N3O4 — CID 118119098

IUPAC(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)C[C@H]4C(N)=O)cc3F)cc2)CC1
InChIInChI=1S/C30H39F2N3O4/c1-3-30(32,4-2)19-34-13-11-20(12-14-34)18-39-24-8-5-21(6-9-24)25-10-7-22(15-26(25)31)29(38)35-17-23(36)16-27(35)28(33)37/h5-10,15,20,23,27,36H,3-4,11-14,16-19H2,1-2H3,(H2,33,37)/t23-,27+/m1/s1
InChIKeyTYAQOHGKBWGDOJ-KCWPFWIISA-N
MW543.66 g/mol
LogP4.17
Rot. Bonds10

About (2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 118119098) has the molecular formula C30H39F2N3O4 and a molecular weight of 543.66 g/mol. Its IUPAC name is (2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID118119098
Molecular FormulaC30H39F2N3O4
Molecular Weight543.66 g/mol
Exact Mass543.29
IUPAC Name(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)C[C@H]4C(N)=O)cc3F)cc2)CC1
InChIInChI=1S/C30H39F2N3O4/c1-3-30(32,4-2)19-34-13-11-20(12-14-34)18-39-24-8-5-21(6-9-24)25-10-7-22(15-26(25)31)29(38)35-17-23(36)16-27(35)28(33)37/h5-10,15,20,23,27,36H,3-4,11-14,16-19H2,1-2H3,(H2,33,37)/t23-,27+/m1/s1
InChIKeyTYAQOHGKBWGDOJ-KCWPFWIISA-N
XLogP4.17
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118147792
(2S,4R)-1-[3-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118109935
[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017434
1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118109747
methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90018415
(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-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-5-fluorocyclohexa-2,4-diene-1-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
CID 123336165
methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 118109798
(2R)-1-[4-[2-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 123904956
(2S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 90018358
(4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 138672719
1-[[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorophenyl]methoxy]pyrrolidin-3-ol
CID 144852221

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 118119098) is (2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4C[C@H](O)C[C@H]4C(N)=O)cc3F)cc2)CC1.
What is the InChIKey of (2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is TYAQOHGKBWGDOJ-KCWPFWIISA-N. The full InChI is InChI=1S/C30H39F2N3O4/c1-3-30(32,4-2)19-34-13-11-20(12-14-34)18-39-24-8-5-21(6-9-24)25-10-7-22(15-26(25)31)29(38)35-17-23(36)16-27(35)28(33)37/h5-10,15,20,23,27,36H,3-4,11-14,16-19H2,1-2H3,(H2,33,37)/t23-,27+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 4.17, 10 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-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118119098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).