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

C33H42F3N3O4 — CID 23541993

IUPACtert-butyl (11S,16R)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C33H42F3N3O4/c1-31(2,3)42-29(40)37(7)22-11-12-23(26(18-22)33(34,35)36)21-16-20-10-8-9-14-39-27-13-15-38(30(41)43-32(4,5)6)19-25(27)24(17-21)28(20)39/h11-12,16-18,25,27H,8-10,13-15,19H2,1-7H3/t25-,27-/m0/s1
InChIKeyJTRHAKCWNYMHGH-BDYUSTAISA-N
MW601.71 g/mol
LogP7.99
Rot. Bonds2

About tert-butyl (11S,16R)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(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-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate (PubChem CID 23541993) has the molecular formula C33H42F3N3O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is tert-butyl (11S,16R)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(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-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
PubChem CID23541993
Molecular FormulaC33H42F3N3O4
Molecular Weight601.71 g/mol
Exact Mass601.31
IUPAC Nametert-butyl (11S,16R)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C33H42F3N3O4/c1-31(2,3)42-29(40)37(7)22-11-12-23(26(18-22)33(34,35)36)21-16-20-10-8-9-14-39-27-13-15-38(30(41)43-32(4,5)6)19-25(27)24(17-21)28(20)39/h11-12,16-18,25,27H,8-10,13-15,19H2,1-7H3/t25-,27-/m0/s1
InChIKeyJTRHAKCWNYMHGH-BDYUSTAISA-N
XLogP7.99
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (11S,16R)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(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

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
propyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4,6,7,8,9-hexahydro-2H-benzo[g]quinoline-1-carboxylate
CID 10054069
Ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate
CID 10144231
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10146091
tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10282914

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11S,16R)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(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-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate (CID 23541993) is tert-butyl (11S,16R)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(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-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(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-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate is CN(C(=O)OC(C)(C)C)c1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCCC3)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (11S,16R)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The InChIKey is JTRHAKCWNYMHGH-BDYUSTAISA-N. The full InChI is InChI=1S/C33H42F3N3O4/c1-31(2,3)42-29(40)37(7)22-11-12-23(26(18-22)33(34,35)36)21-16-20-10-8-9-14-39-27-13-15-38(30(41)43-32(4,5)6)19-25(27)24(17-21)28(20)39/h11-12,16-18,25,27H,8-10,13-15,19H2,1-7H3/t25-,27-/m0/s1.
What are the key properties of tert-butyl (11S,16R)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(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-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(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 601.71 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11S,16R)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(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 23541993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).