[(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

C30H40FN3O2 — CID 145242825

IUPAC[(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCCc1ccc([C@@H]2CN(C3CCOCC3)CC2C(=O)N2CCN(CCc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C30H40FN3O2/c1-2-23-8-9-26(29(31)20-23)27-21-34(25-11-18-36-19-12-25)22-28(27)30(35)33-16-14-32(15-17-33)13-10-24-6-4-3-5-7-24/h3-9,20,25,27-28H,2,10-19,21-22H2,1H3/t27-,28?/m0/s1
InChIKeyWLPPESDRBRLEEM-MBMZGMDYSA-N
MW493.67 g/mol
LogP3.97
Rot. Bonds7

About [(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

[(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 145242825) has the molecular formula C30H40FN3O2 and a molecular weight of 493.67 g/mol. Its IUPAC name is [(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID145242825
Molecular FormulaC30H40FN3O2
Molecular Weight493.67 g/mol
Exact Mass493.31
IUPAC Name[(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCCc1ccc([C@@H]2CN(C3CCOCC3)CC2C(=O)N2CCN(CCc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C30H40FN3O2/c1-2-23-8-9-26(29(31)20-23)27-21-34(25-11-18-36-19-12-25)22-28(27)30(35)33-16-14-32(15-17-33)13-10-24-6-4-3-5-7-24/h3-9,20,25,27-28H,2,10-19,21-22H2,1H3/t27-,28?/m0/s1
InChIKeyWLPPESDRBRLEEM-MBMZGMDYSA-N
XLogP3.97
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetic acid
CID 145242951
(4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770616
N-[1-[4-[(4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
CID 138665749
[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone
CID 171770705
1-(oxan-4-yl)-4-(2-phenylethyl)-1,4-diazepane-6-carboxamide
CID 127245419
[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 110629306
(2S)-2-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 138659921
[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130996
(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166790395
3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 6469252
N-[(2S)-1-[(3S)-4-[4-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide;hydrochloride
CID 158134230
(4-methylpiperidin-1-yl)-[(3R)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 26329649

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of [(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 145242825) is [(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is CCc1ccc([C@@H]2CN(C3CCOCC3)CC2C(=O)N2CCN(CCc3ccccc3)CC2)c(F)c1.
What is the InChIKey of [(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is WLPPESDRBRLEEM-MBMZGMDYSA-N. The full InChI is InChI=1S/C30H40FN3O2/c1-2-23-8-9-26(29(31)20-23)27-21-34(25-11-18-36-19-12-25)22-28(27)30(35)33-16-14-32(15-17-33)13-10-24-6-4-3-5-7-24/h3-9,20,25,27-28H,2,10-19,21-22H2,1H3/t27-,28?/m0/s1.
What are the key properties of [(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
[(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 493.67 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(4-ethyl-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 145242825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).