tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate

C25H31F3N4O4 — CID 66744833

IUPACtert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@H](C(F)(F)F)CCCCC(NC(=O)OC(C)(C)C)c1cc-2ccn1
InChIInChI=1S/C25H31F3N4O4/c1-24(2,3)36-23(34)32-18-7-5-6-8-21(25(26,27)28)31-19-14-16(30-22(33)35-4)9-10-17(19)15-11-12-29-20(18)13-15/h9-14,18,21,31H,5-8H2,1-4H3,(H,30,33)(H,32,34)/t18?,21-/m0/s1
InChIKeyDMTFVVVTZDFBFX-ZYZRXSCRSA-N
MW508.54 g/mol
LogP6.41
Rot. Bonds2

About tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate

tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate (PubChem CID 66744833) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
PubChem CID66744833
Molecular FormulaC25H31F3N4O4
Molecular Weight508.54 g/mol
Exact Mass508.23
IUPAC Nametert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@H](C(F)(F)F)CCCCC(NC(=O)OC(C)(C)C)c1cc-2ccn1
InChIInChI=1S/C25H31F3N4O4/c1-24(2,3)36-23(34)32-18-7-5-6-8-21(25(26,27)28)31-19-14-16(30-22(33)35-4)9-10-17(19)15-11-12-29-20(18)13-15/h9-14,18,21,31H,5-8H2,1-4H3,(H,30,33)(H,32,34)/t18?,21-/m0/s1
InChIKeyDMTFVVVTZDFBFX-ZYZRXSCRSA-N
XLogP6.41
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate (CID 66744833) is tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate is COC(=O)Nc1ccc2c(c1)N[C@H](C(F)(F)F)CCCCC(NC(=O)OC(C)(C)C)c1cc-2ccn1.
What is the InChIKey of tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?
The InChIKey is DMTFVVVTZDFBFX-ZYZRXSCRSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-24(2,3)36-23(34)32-18-7-5-6-8-21(25(26,27)28)31-19-14-16(30-22(33)35-4)9-10-17(19)15-11-12-29-20(18)13-15/h9-14,18,21,31H,5-8H2,1-4H3,(H,30,33)(H,32,34)/t18?,21-/m0/s1.
What are the key properties of tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?
tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate has a molecular weight of 508.54 g/mol, XLogP of 6.41, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(9S)-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate is sourced from PubChem (CID 66744833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).