4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide

C28H31FN2O2 — CID 140593229

IUPAC4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C[C@@H]2CC[C@H](Cc3ccc(O)cc3)N2Cc2ccccc2F)cc1
InChIInChI=1S/C28H31FN2O2/c1-30(2)28(33)22-11-7-20(8-12-22)17-24-13-14-25(18-21-9-15-26(32)16-10-21)31(24)19-23-5-3-4-6-27(23)29/h3-12,15-16,24-25,32H,13-14,17-19H2,1-2H3/t24-,25+/m0/s1
InChIKeyWVMOUHZNMDLHLW-LOSJGSFVSA-N
MW446.57 g/mol
LogP5.05
Rot. Bonds7

About 4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide

4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 140593229) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide
PubChem CID140593229
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C[C@@H]2CC[C@H](Cc3ccc(O)cc3)N2Cc2ccccc2F)cc1
InChIInChI=1S/C28H31FN2O2/c1-30(2)28(33)22-11-7-20(8-12-22)17-24-13-14-25(18-21-9-15-26(32)16-10-21)31(24)19-23-5-3-4-6-27(23)29/h3-12,15-16,24-25,32H,13-14,17-19H2,1-2H3/t24-,25+/m0/s1
InChIKeyWVMOUHZNMDLHLW-LOSJGSFVSA-N
XLogP5.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6S,6aR)-4-[(2-fluorophenyl)methyl]-N,N-dimethyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 98895812
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
4-(4-hydroxyphenyl)-N,N-dimethylbenzamide
CID 53218656
(5R)-8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 66807176
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 24549345
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 111434309
(5R,9S)-2-[(2-fluorophenyl)methyl]-N,N-dimethyl-2-azaspiro[4.4]nonane-9-carboxamide
CID 98897057
4-[(2-fluorophenyl)methoxy]-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]benzamide
CID 99974557
4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111152426
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873879
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide (CID 140593229) is 4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C[C@@H]2CC[C@H](Cc3ccc(O)cc3)N2Cc2ccccc2F)cc1.
What is the InChIKey of 4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is WVMOUHZNMDLHLW-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-30(2)28(33)22-11-7-20(8-12-22)17-24-13-14-25(18-21-9-15-26(32)16-10-21)31(24)19-23-5-3-4-6-27(23)29/h3-12,15-16,24-25,32H,13-14,17-19H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of 4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide?
4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 446.57 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-1-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 140593229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).