tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate

C33H42F3N3O6 — CID 54119249

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CCOC2CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H42F3N3O6/c1-31(2,3)44-29(41)39(30(42)45-32(4,5)6)28(40)23-10-11-26-22(20-23)13-19-43-27(26)12-14-37-15-17-38(18-16-37)25-9-7-8-24(21-25)33(34,35)36/h7-11,20-21,27H,12-19H2,1-6H3
InChIKeyNMMBARGVMAFANC-UHFFFAOYSA-N
MW633.71 g/mol
LogP6.84
Rot. Bonds5

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate (PubChem CID 54119249) has the molecular formula C33H42F3N3O6 and a molecular weight of 633.71 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate
PubChem CID54119249
Molecular FormulaC33H42F3N3O6
Molecular Weight633.71 g/mol
Exact Mass633.30
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CCOC2CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H42F3N3O6/c1-31(2,3)44-29(41)39(30(42)45-32(4,5)6)28(40)23-10-11-26-22(20-23)13-19-43-27(26)12-14-37-15-17-38(18-16-37)25-9-7-8-24(21-25)33(34,35)36/h7-11,20-21,27H,12-19H2,1-6H3
InChIKeyNMMBARGVMAFANC-UHFFFAOYSA-N
XLogP6.84
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate
CID 57197066
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 54323207
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351
tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate
CID 55683557
N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807632
(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea
CID 67633946
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine
CID 57245613
2-methoxy-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781291
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 23288867
1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine
CID 12686486

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate (CID 54119249) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CCOC2CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate?
The InChIKey is NMMBARGVMAFANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N3O6/c1-31(2,3)44-29(41)39(30(42)45-32(4,5)6)28(40)23-10-11-26-22(20-23)13-19-43-27(26)12-14-37-15-17-38(18-16-37)25-9-7-8-24(21-25)33(34,35)36/h7-11,20-21,27H,12-19H2,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate has a molecular weight of 633.71 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate is sourced from PubChem (CID 54119249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).