N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide

C21H34FN3O2 — CID 100898340

IUPACN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide
SMILESCOCCN(C)C[C@@H]1CCCN1CC(=O)N[C@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H34FN3O2/c1-16(2)21(17-7-9-18(22)10-8-17)23-20(26)15-25-11-5-6-19(25)14-24(3)12-13-27-4/h7-10,16,19,21H,5-6,11-15H2,1-4H3,(H,23,26)/t19-,21-/m0/s1
InChIKeyWSBRVSMVKAYGAI-FPOVZHCZSA-N
MW379.52 g/mol
LogP2.68
Rot. Bonds10

About N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide

N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide (PubChem CID 100898340) has the molecular formula C21H34FN3O2 and a molecular weight of 379.52 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide
PubChem CID100898340
Molecular FormulaC21H34FN3O2
Molecular Weight379.52 g/mol
Exact Mass379.26
IUPAC NameN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide
SMILESCOCCN(C)C[C@@H]1CCCN1CC(=O)N[C@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H34FN3O2/c1-16(2)21(17-7-9-18(22)10-8-17)23-20(26)15-25-11-5-6-19(25)14-24(3)12-13-27-4/h7-10,16,19,21H,5-6,11-15H2,1-4H3,(H,23,26)/t19-,21-/m0/s1
InChIKeyWSBRVSMVKAYGAI-FPOVZHCZSA-N
XLogP2.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Lacosamide
CID 219078
Spm-6953
CID 10634426
N-benzyl-2-acetamido-3-methoxypropionamide
CID 21634109
Smac peptido-mimetic 1
CID 11200722
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
1-Pyrrolidineacetamide, N-[(2-fluorophenyl)methyl]-|A-methyl-2,5-dioxo-, (|AR)-
CID 155213179
Acetamide, N-(alpha-cyclohexylbenzyl)-2-(diethylamino)-
CID 209457
1-Pyrrolidineacetamide, N-(diphenylmethyl)-
CID 216501
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 23646337
L-valyl-L-proline benzylamide
CID 11645153
N-benzyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]ethanediamide
CID 3156713

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide (CID 100898340) is N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide is COCCN(C)C[C@@H]1CCCN1CC(=O)N[C@H](c1ccc(F)cc1)C(C)C.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide?
The InChIKey is WSBRVSMVKAYGAI-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H34FN3O2/c1-16(2)21(17-7-9-18(22)10-8-17)23-20(26)15-25-11-5-6-19(25)14-24(3)12-13-27-4/h7-10,16,19,21H,5-6,11-15H2,1-4H3,(H,23,26)/t19-,21-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide?
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide has a molecular weight of 379.52 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 100898340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).