(2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C20H28ClF2N3O2 — CID 138990723

IUPAC(2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2cccc(Cl)c2)[C@H](CO)[C@@H]1CN1CCC(F)(F)CC1
InChIInChI=1S/C20H28ClF2N3O2/c1-2-14-11-26(19(28)24-16-5-3-4-15(21)10-16)18(13-27)17(14)12-25-8-6-20(22,23)7-9-25/h3-5,10,14,17-18,27H,2,6-9,11-13H2,1H3,(H,24,28)/t14-,17-,18-/m1/s1
InChIKeyIJKRTEOMMASHBK-ZTFGCOKTSA-N
MW415.91 g/mol
LogP3.92
Rot. Bonds5

About (2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 138990723) has the molecular formula C20H28ClF2N3O2 and a molecular weight of 415.91 g/mol. Its IUPAC name is (2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID138990723
Molecular FormulaC20H28ClF2N3O2
Molecular Weight415.91 g/mol
Exact Mass415.18
IUPAC Name(2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2cccc(Cl)c2)[C@H](CO)[C@@H]1CN1CCC(F)(F)CC1
InChIInChI=1S/C20H28ClF2N3O2/c1-2-14-11-26(19(28)24-16-5-3-4-15(21)10-16)18(13-27)17(14)12-25-8-6-20(22,23)7-9-25/h3-5,10,14,17-18,27H,2,6-9,11-13H2,1H3,(H,24,28)/t14-,17-,18-/m1/s1
InChIKeyIJKRTEOMMASHBK-ZTFGCOKTSA-N
XLogP3.92
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S,4S)-N-(3-chlorophenyl)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 138990689
(2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
CID 138990549
[(2S,3S,4S)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 138990675
1-[(3-chlorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63145655
N-(3-chlorophenyl)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568584
N-(3-chlorophenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 103655893
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093
4-[4-(6-azaspiro[2.5]octan-6-yl)-1-hydroxybutan-2-yl]-N-(3-chlorophenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 143925495
(2R)-N-(3-chlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 59149894
4-(2-amino-3-methylpentanoyl)-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42695544
N-(3-chlorophenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 23071915
(2S)-N-(3-chlorophenyl)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 44612250

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 138990723) is (2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide is CC[C@@H]1CN(C(=O)Nc2cccc(Cl)c2)[C@H](CO)[C@@H]1CN1CCC(F)(F)CC1.
What is the InChIKey of (2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is IJKRTEOMMASHBK-ZTFGCOKTSA-N. The full InChI is InChI=1S/C20H28ClF2N3O2/c1-2-14-11-26(19(28)24-16-5-3-4-15(21)10-16)18(13-27)17(14)12-25-8-6-20(22,23)7-9-25/h3-5,10,14,17-18,27H,2,6-9,11-13H2,1H3,(H,24,28)/t14-,17-,18-/m1/s1.
What are the key properties of (2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 415.91 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-N-(3-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 138990723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).