[(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate

C37H47F2N3O9 — CID 59954922

IUPAC[(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate
SMILESCOc1cc(CCCN(CCCc2cccnc2)C(=O)OC[C@@H]2CCCN2C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C37H47F2N3O9/c1-45-29-19-26(20-30(46-2)33(29)49-5)13-9-17-41(16-8-12-25-11-7-15-40-23-25)36(44)51-24-28-14-10-18-42(28)35(43)37(38,39)27-21-31(47-3)34(50-6)32(22-27)48-4/h7,11,15,19-23,28H,8-10,12-14,16-18,24H2,1-6H3/t28-/m0/s1
InChIKeyVFQTVVFIWXGEQO-NDEPHWFRSA-N
MW715.79 g/mol
LogP5.92
Rot. Bonds18

About [(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate

[(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate (PubChem CID 59954922) has the molecular formula C37H47F2N3O9 and a molecular weight of 715.79 g/mol. Its IUPAC name is [(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate
PubChem CID59954922
Molecular FormulaC37H47F2N3O9
Molecular Weight715.79 g/mol
Exact Mass715.33
IUPAC Name[(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate
SMILESCOc1cc(CCCN(CCCc2cccnc2)C(=O)OC[C@@H]2CCCN2C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C37H47F2N3O9/c1-45-29-19-26(20-30(46-2)33(29)49-5)13-9-17-41(16-8-12-25-11-7-15-40-23-25)36(44)51-24-28-14-10-18-42(28)35(43)37(38,39)27-21-31(47-3)34(50-6)32(22-27)48-4/h7,11,15,19-23,28H,8-10,12-14,16-18,24H2,1-6H3/t28-/m0/s1
InChIKeyVFQTVVFIWXGEQO-NDEPHWFRSA-N
XLogP5.92
TPSA118.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.79
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate with MolForge

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Related Compounds

[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 20653291
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51337904
2-[2-[bis(2-pyridin-3-ylethyl)amino]-3,4,5-trimethoxyphenyl]acetamide
CID 164754536
[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 87826495
8-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[3-(3,4,5-trimethoxyphenyl)propyl]-3,8-diazabicyclo[3.2.1]octan-2-one
CID 23525552
N-(4-methoxyphenyl)-2-(2-pyridin-3-ylethyl)piperidine-1-carboxamide
CID 161443494
3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 20707822
benzyl 2-(pyridin-3-yloxymethyl)piperidine-1-carboxylate
CID 147274685
1-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94921716
1-[(2S)-2-ethylpiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94337272
1-[3-(ethoxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 110610379
potassium N-(pyridin-3-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carbamodithioate
CID 122204871

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate?
The IUPAC name of [(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate (CID 59954922) is [(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate.
What is the SMILES notation for [(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate?
The canonical SMILES for [(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate is COc1cc(CCCN(CCCc2cccnc2)C(=O)OC[C@@H]2CCCN2C(=O)C(F)(F)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate?
The InChIKey is VFQTVVFIWXGEQO-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H47F2N3O9/c1-45-29-19-26(20-30(46-2)33(29)49-5)13-9-17-41(16-8-12-25-11-7-15-40-23-25)36(44)51-24-28-14-10-18-42(28)35(43)37(38,39)27-21-31(47-3)34(50-6)32(22-27)48-4/h7,11,15,19-23,28H,8-10,12-14,16-18,24H2,1-6H3/t28-/m0/s1.
What are the key properties of [(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate?
[(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate has a molecular weight of 715.79 g/mol, XLogP of 5.92, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl N-(3-pyridin-3-ylpropyl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]carbamate is sourced from PubChem (CID 59954922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).