tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate

C28H30F6N2O2 — CID 23541967

IUPACtert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3c1N2CCCC3
InChIInChI=1S/C28H30F6N2O2/c1-26(2,3)38-25(37)35-11-9-23-21(15-35)20-13-17(12-16-6-4-5-10-36(23)24(16)20)19-8-7-18(27(29,30)31)14-22(19)28(32,33)34/h7-8,12-14,21,23H,4-6,9-11,15H2,1-3H3/t21-,23-/m0/s1
InChIKeyVDBIDWMOPFVXBH-GMAHTHKFSA-N
MW540.55 g/mol
LogP7.64
Rot. Bonds1

About tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate

tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate (PubChem CID 23541967) has the molecular formula C28H30F6N2O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
PubChem CID23541967
Molecular FormulaC28H30F6N2O2
Molecular Weight540.55 g/mol
Exact Mass540.22
IUPAC Nametert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3c1N2CCCC3
InChIInChI=1S/C28H30F6N2O2/c1-26(2,3)38-25(37)35-11-9-23-21(15-35)20-13-17(12-16-6-4-5-10-36(23)24(16)20)19-8-7-18(27(29,30)31)14-22(19)28(32,33)34/h7-8,12-14,21,23H,4-6,9-11,15H2,1-3H3/t21-,23-/m0/s1
InChIKeyVDBIDWMOPFVXBH-GMAHTHKFSA-N
XLogP7.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate with MolForge

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Related Compounds

tert-butyl (11R,15R,16R)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate
CID 155518645
tert-butyl (11R,15R,16S)-16-phenyl-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate
CID 155525146
propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9809379
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9809380
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopentyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9809769
Ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate
CID 9872469
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-diethyl-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9938042
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,6,7-trimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 9959132
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate
CID 9959444
tert-butyl (6aS,10aR)-2-[2-(trifluoromethyl)phenyl]4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate
CID 10003579
tert-butyl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10009106
Ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate
CID 10144231

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The IUPAC name of tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate (CID 23541967) is tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The canonical SMILES for tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)c1cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3c1N2CCCC3.
What is the InChIKey of tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The InChIKey is VDBIDWMOPFVXBH-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H30F6N2O2/c1-26(2,3)38-25(37)35-11-9-23-21(15-35)20-13-17(12-16-6-4-5-10-36(23)24(16)20)19-8-7-18(27(29,30)31)14-22(19)28(32,33)34/h7-8,12-14,21,23H,4-6,9-11,15H2,1-3H3/t21-,23-/m0/s1.
What are the key properties of tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate has a molecular weight of 540.55 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11S,16R)-3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate is sourced from PubChem (CID 23541967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).