N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide

C26H35FN2O4 — CID 93001201

IUPACN-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
SMILESCOCC(=O)N(C[C@H]1CN(Cc2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(F)c1)C(C)C
InChIInChI=1S/C26H35FN2O4/c1-18(2)29(26(30)17-31-3)15-21-14-28(16-25(21)20-7-6-8-22(27)11-20)13-19-9-23(32-4)12-24(10-19)33-5/h6-12,18,21,25H,13-17H2,1-5H3/t21-,25-/m1/s1
InChIKeyUQUTVXUXMKAFKL-PXDATVDWSA-N
MW458.57 g/mol
LogP3.94
Rot. Bonds10

About N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide

N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide (PubChem CID 93001201) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
PubChem CID93001201
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC NameN-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
SMILESCOCC(=O)N(C[C@H]1CN(Cc2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(F)c1)C(C)C
InChIInChI=1S/C26H35FN2O4/c1-18(2)29(26(30)17-31-3)15-21-14-28(16-25(21)20-7-6-8-22(27)11-20)13-19-9-23(32-4)12-24(10-19)33-5/h6-12,18,21,25H,13-17H2,1-5H3/t21-,25-/m1/s1
InChIKeyUQUTVXUXMKAFKL-PXDATVDWSA-N
XLogP3.94
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(3-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
CID 42870272
N-[[4-(3-fluorophenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide
CID 42870268
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42847917
N-[[(3R,4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 93001186
N-[[4-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42870055
N-[[4-(3-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42870262
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42847919
N-[[(3S,4S)-4-(3-fluorophenyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide
CID 93324085
4-fluoro-N-propan-2-yl-N-[[(3S,4R)-4-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]benzamide
CID 129427147
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42869969
N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071810
N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42847936

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide?
The IUPAC name of N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide (CID 93001201) is N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide.
What is the SMILES notation for N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide?
The canonical SMILES for N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide is COCC(=O)N(C[C@H]1CN(Cc2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(F)c1)C(C)C.
What is the InChIKey of N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide?
The InChIKey is UQUTVXUXMKAFKL-PXDATVDWSA-N. The full InChI is InChI=1S/C26H35FN2O4/c1-18(2)29(26(30)17-31-3)15-21-14-28(16-25(21)20-7-6-8-22(27)11-20)13-19-9-23(32-4)12-24(10-19)33-5/h6-12,18,21,25H,13-17H2,1-5H3/t21-,25-/m1/s1.
What are the key properties of N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide?
N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide has a molecular weight of 458.57 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-propan-2-ylacetamide is sourced from PubChem (CID 93001201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).