tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate

C28H34F2N2O4 — CID 118970067

IUPACtert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C2(C1)OCCO2
InChIInChI=1S/C28H34F2N2O4/c1-26(2,3)36-25(33)32-15-13-27(28(19-32)34-16-17-35-28)12-14-31(18-27)24(20-4-8-22(29)9-5-20)21-6-10-23(30)11-7-21/h4-11,24H,12-19H2,1-3H3
InChIKeyWSMIHLNNRADUJN-UHFFFAOYSA-N
MW500.59 g/mol
LogP5.13
Rot. Bonds3

About tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate

tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate (PubChem CID 118970067) has the molecular formula C28H34F2N2O4 and a molecular weight of 500.59 g/mol. Its IUPAC name is tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate
PubChem CID118970067
Molecular FormulaC28H34F2N2O4
Molecular Weight500.59 g/mol
Exact Mass500.25
IUPAC Nametert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C2(C1)OCCO2
InChIInChI=1S/C28H34F2N2O4/c1-26(2,3)36-25(33)32-15-13-27(28(19-32)34-16-17-35-28)12-14-31(18-27)24(20-4-8-22(29)9-5-20)21-6-10-23(30)11-7-21/h4-11,24H,12-19H2,1-3H3
InChIKeyWSMIHLNNRADUJN-UHFFFAOYSA-N
XLogP5.13
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate?
The IUPAC name of tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate (CID 118970067) is tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate.
What is the SMILES notation for tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate?
The canonical SMILES for tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)C2(C1)OCCO2.
What is the InChIKey of tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate?
The InChIKey is WSMIHLNNRADUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N2O4/c1-26(2,3)36-25(33)32-15-13-27(28(19-32)34-16-17-35-28)12-14-31(18-27)24(20-4-8-22(29)9-5-20)21-6-10-23(30)11-7-21/h4-11,24H,12-19H2,1-3H3.
What are the key properties of tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate?
tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate has a molecular weight of 500.59 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate is sourced from PubChem (CID 118970067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).