tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

C26H28ClF3N2O3 — CID 21302691

IUPACtert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccc(C(F)(F)F)cc3Cl)cc3c1N2CCCO3
InChIInChI=1S/C26H28ClF3N2O3/c1-25(2,3)35-24(33)31-9-7-21-19(14-31)18-11-15(12-22-23(18)32(21)8-4-10-34-22)17-6-5-16(13-20(17)27)26(28,29)30/h5-6,11-13,19,21H,4,7-10,14H2,1-3H3/t19-,21-/m0/s1
InChIKeyHGCZMRCTIDJXLV-FPOVZHCZSA-N
MW508.97 g/mol
LogP6.72
Rot. Bonds1

About tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (PubChem CID 21302691) has the molecular formula C26H28ClF3N2O3 and a molecular weight of 508.97 g/mol. Its IUPAC name is tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
PubChem CID21302691
Molecular FormulaC26H28ClF3N2O3
Molecular Weight508.97 g/mol
Exact Mass508.17
IUPAC Nametert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccc(C(F)(F)F)cc3Cl)cc3c1N2CCCO3
InChIInChI=1S/C26H28ClF3N2O3/c1-25(2,3)35-24(33)31-9-7-21-19(14-31)18-11-15(12-22-23(18)32(21)8-4-10-34-22)17-6-5-16(13-20(17)27)26(28,29)30/h5-6,11-13,19,21H,4,7-10,14H2,1-3H3/t19-,21-/m0/s1
InChIKeyHGCZMRCTIDJXLV-FPOVZHCZSA-N
XLogP6.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.97
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The IUPAC name of tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (CID 21302691) is tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The canonical SMILES for tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccc(C(F)(F)F)cc3Cl)cc3c1N2CCCO3.
What is the InChIKey of tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The InChIKey is HGCZMRCTIDJXLV-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H28ClF3N2O3/c1-25(2,3)35-24(33)31-9-7-21-19(14-31)18-11-15(12-22-23(18)32(21)8-4-10-34-22)17-6-5-16(13-20(17)27)26(28,29)30/h5-6,11-13,19,21H,4,7-10,14H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate has a molecular weight of 508.97 g/mol, XLogP of 6.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is sourced from PubChem (CID 21302691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).