tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate

C29H32F6N2O3 — CID 140508838

IUPACtert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate
SMILESC=C(O[C@@H]1CCc2ccccc2[C@H]1N1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F6N2O3/c1-18(20-15-21(28(30,31)32)17-22(16-20)29(33,34)35)39-24-10-9-19-7-5-6-8-23(19)25(24)36-11-13-37(14-12-36)26(38)40-27(2,3)4/h5-8,15-17,24-25H,1,9-14H2,2-4H3/t24-,25-/m1/s1
InChIKeyQUWJZZVNMZFGDC-JWQCQUIFSA-N
MW570.57 g/mol
LogP7.32
Rot. Bonds4

About tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate

tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate (PubChem CID 140508838) has the molecular formula C29H32F6N2O3 and a molecular weight of 570.57 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate
PubChem CID140508838
Molecular FormulaC29H32F6N2O3
Molecular Weight570.57 g/mol
Exact Mass570.23
IUPAC Nametert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate
SMILESC=C(O[C@@H]1CCc2ccccc2[C@H]1N1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F6N2O3/c1-18(20-15-21(28(30,31)32)17-22(16-20)29(33,34)35)39-24-10-9-19-7-5-6-8-23(19)25(24)36-11-13-37(14-12-36)26(38)40-27(2,3)4/h5-8,15-17,24-25H,1,9-14H2,2-4H3/t24-,25-/m1/s1
InChIKeyQUWJZZVNMZFGDC-JWQCQUIFSA-N
XLogP7.32
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate (CID 140508838) is tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate is C=C(O[C@@H]1CCc2ccccc2[C@H]1N1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate?
The InChIKey is QUWJZZVNMZFGDC-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H32F6N2O3/c1-18(20-15-21(28(30,31)32)17-22(16-20)29(33,34)35)39-24-10-9-19-7-5-6-8-23(19)25(24)36-11-13-37(14-12-36)26(38)40-27(2,3)4/h5-8,15-17,24-25H,1,9-14H2,2-4H3/t24-,25-/m1/s1.
What are the key properties of tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate has a molecular weight of 570.57 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140508838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).