(2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide

C30H38F3N3O4 — CID 118109837

IUPAC(2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3CC[C@H](O)[C@H]3C(N)=O)cc2F)CC1
InChIInChI=1S/C30H38F3N3O4/c1-3-30(33,4-2)18-35-13-10-19(11-14-35)17-40-25-9-8-20(16-23(25)32)21-6-5-7-22(31)26(21)29(39)36-15-12-24(37)27(36)28(34)38/h5-9,16,19,24,27,37H,3-4,10-15,17-18H2,1-2H3,(H2,34,38)/t24-,27-/m0/s1
InChIKeyJEBNKEQXWUUHOV-IGKIAQTJSA-N
MW561.65 g/mol
LogP4.31
Rot. Bonds10

About (2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide

(2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 118109837) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is (2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID118109837
Molecular FormulaC30H38F3N3O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Name(2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3CC[C@H](O)[C@H]3C(N)=O)cc2F)CC1
InChIInChI=1S/C30H38F3N3O4/c1-3-30(33,4-2)18-35-13-10-19(11-14-35)17-40-25-9-8-20(16-23(25)32)21-6-5-7-22(31)26(21)29(39)36-15-12-24(37)27(36)28(34)38/h5-9,16,19,24,27,37H,3-4,10-15,17-18H2,1-2H3,(H2,34,38)/t24-,27-/m0/s1
InChIKeyJEBNKEQXWUUHOV-IGKIAQTJSA-N
XLogP4.31
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-3-methoxy-5-((R)-2-(methoxymethyl)pyrrolidine-1-carbonyl)benzamide
CID 44586337
Aminocandin
CID 11679714
[4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 44275419
4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-N-methyl-N-propan-2-ylbenzamide
CID 44275543
(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]propanamide
CID 57399788
(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
CID 57403386
(2S)-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-2-[(3R)-3-[(1R)-1-hydroxybutyl]-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
CID 57403387
N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
CID 56597490
(2S)-1-[3-[[4-(4,5-difluoro-2-methoxycarbonylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 90384258
US20230348426, Example 273
CID 169318972
US20230348426, Example 484
CID 169319415
US20230348426, Example 139
CID 169490325

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide (CID 118109837) is (2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide is CCC(F)(CC)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3CC[C@H](O)[C@H]3C(N)=O)cc2F)CC1.
What is the InChIKey of (2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is JEBNKEQXWUUHOV-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H38F3N3O4/c1-3-30(33,4-2)18-35-13-10-19(11-14-35)17-40-25-9-8-20(16-23(25)32)21-6-5-7-22(31)26(21)29(39)36-15-12-24(37)27(36)28(34)38/h5-9,16,19,24,27,37H,3-4,10-15,17-18H2,1-2H3,(H2,34,38)/t24-,27-/m0/s1.
What are the key properties of (2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-fluorophenyl]-6-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118109837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).