tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate

C32H37FN2O3 — CID 171785525

IUPACtert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(c1)CCC(c1ccccc1)C2c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C32H37FN2O3/c1-32(2,3)38-31(36)35-18-16-34(17-19-35)29-15-11-24(21-28(29)33)30-26(22-8-6-5-7-9-22)13-10-23-20-25(37-4)12-14-27(23)30/h5-9,11-12,14-15,20-21,26,30H,10,13,16-19H2,1-4H3
InChIKeyIJMVJMAETMOWBX-UHFFFAOYSA-N
MW516.66 g/mol
LogP6.75
Rot. Bonds4

About tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate (PubChem CID 171785525) has the molecular formula C32H37FN2O3 and a molecular weight of 516.66 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate
PubChem CID171785525
Molecular FormulaC32H37FN2O3
Molecular Weight516.66 g/mol
Exact Mass516.28
IUPAC Nametert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc2c(c1)CCC(c1ccccc1)C2c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C32H37FN2O3/c1-32(2,3)38-31(36)35-18-16-34(17-19-35)29-15-11-24(21-28(29)33)30-26(22-8-6-5-7-9-22)13-10-23-20-25(37-4)12-14-27(23)30/h5-9,11-12,14-15,20-21,26,30H,10,13,16-19H2,1-4H3
InChIKeyIJMVJMAETMOWBX-UHFFFAOYSA-N
XLogP6.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[6-hydroxy-2-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazine-1-carboxylate
CID 171785575
tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate
CID 134583005
tert-butyl 4-[4-[(1S,2S)-2-(3-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazine-1-carboxylate
CID 177266340
tert-butyl 4-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]piperazine-1-carboxylate
CID 162443568
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
CID 167478416
tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
CID 68745443
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
(2S)-6-methoxy-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 129395920
tert-butyl 4-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 68976025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate (CID 171785525) is tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate is COc1ccc2c(c1)CCC(c1ccccc1)C2c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is IJMVJMAETMOWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O3/c1-32(2,3)38-31(36)35-18-16-34(17-19-35)29-15-11-24(21-28(29)33)30-26(22-8-6-5-7-9-22)13-10-23-20-25(37-4)12-14-27(23)30/h5-9,11-12,14-15,20-21,26,30H,10,13,16-19H2,1-4H3.
What are the key properties of tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 516.66 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-(6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171785525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).