methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate

C32H39FN2O2 — CID 46185711

IUPACmethyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C32H39FN2O2/c1-25(2)32(31(36)37-3,28-15-17-29(33)18-16-28)19-10-20-34-21-23-35(24-22-34)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-18,25,30H,10,19-24H2,1-3H3
InChIKeyZYEPGOPSUBOERQ-UHFFFAOYSA-N
MW502.67 g/mol
LogP6.08
Rot. Bonds10

About methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate

methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate (PubChem CID 46185711) has the molecular formula C32H39FN2O2 and a molecular weight of 502.67 g/mol. Its IUPAC name is methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate
PubChem CID46185711
Molecular FormulaC32H39FN2O2
Molecular Weight502.67 g/mol
Exact Mass502.30
IUPAC Namemethyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C32H39FN2O2/c1-25(2)32(31(36)37-3,28-15-17-29(33)18-16-28)19-10-20-34-21-23-35(24-22-34)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-18,25,30H,10,19-24H2,1-3H3
InChIKeyZYEPGOPSUBOERQ-UHFFFAOYSA-N
XLogP6.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate with MolForge

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Related Compounds

methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate
CID 44577927
ethyl 5-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
CID 46183484
methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
CID 46186236
methyl 5-[4-[(3-chlorophenyl)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
CID 59225945
1-benzhydryl-4-octylpiperazine
CID 12006583
tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate
CID 70075163
1-benzhydryl-4-butylpiperazine
CID 13416419
(1R)-4-(4-benzhydrylpiperazin-1-yl)-1-(4-tert-butylphenyl)butan-1-ol
CID 76965746
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
3-(4-benzhydrylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 33177312
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 99958556

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate?
The IUPAC name of methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate (CID 46185711) is methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate is COC(=O)C(CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)(c1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate?
The InChIKey is ZYEPGOPSUBOERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O2/c1-25(2)32(31(36)37-3,28-15-17-29(33)18-16-28)19-10-20-34-21-23-35(24-22-34)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-18,25,30H,10,19-24H2,1-3H3.
What are the key properties of methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate?
methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate has a molecular weight of 502.67 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenyl)-2-propan-2-ylpentanoate is sourced from PubChem (CID 46185711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).