methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate

C21H26F3N5O4 — CID 155029087

IUPACmethyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1)NC(C(=O)OC)(C(F)(F)F)CCCCC[C@H](N)c1ncc-2[nH]1
InChIInChI=1S/C21H26F3N5O4/c1-32-18(30)20(21(22,23)24)9-5-3-4-6-14(25)17-26-11-16(28-17)13-8-7-12(10-15(13)29-20)27-19(31)33-2/h7-8,10-11,14,29H,3-6,9,25H2,1-2H3,(H,26,28)(H,27,31)/t14-,20?/m0/s1
InChIKeyHXPNKLXIMIYMSR-PVCZSOGJSA-N
MW469.46 g/mol
LogP4.10
Rot. Bonds2

About methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate

methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate (PubChem CID 155029087) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate.

Molecular Properties

Compound Namemethyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate
PubChem CID155029087
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Namemethyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1)NC(C(=O)OC)(C(F)(F)F)CCCCC[C@H](N)c1ncc-2[nH]1
InChIInChI=1S/C21H26F3N5O4/c1-32-18(30)20(21(22,23)24)9-5-3-4-6-14(25)17-26-11-16(28-17)13-8-7-12(10-15(13)29-20)27-19(31)33-2/h7-8,10-11,14,29H,3-6,9,25H2,1-2H3,(H,26,28)(H,27,31)/t14-,20?/m0/s1
InChIKeyHXPNKLXIMIYMSR-PVCZSOGJSA-N
XLogP4.10
TPSA131.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate?
The IUPAC name of methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate (CID 155029087) is methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate.
What is the SMILES notation for methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate?
The canonical SMILES for methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate is COC(=O)Nc1ccc2c(c1)NC(C(=O)OC)(C(F)(F)F)CCCCC[C@H](N)c1ncc-2[nH]1.
What is the InChIKey of methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate?
The InChIKey is HXPNKLXIMIYMSR-PVCZSOGJSA-N. The full InChI is InChI=1S/C21H26F3N5O4/c1-32-18(30)20(21(22,23)24)9-5-3-4-6-14(25)17-26-11-16(28-17)13-8-7-12(10-15(13)29-20)27-19(31)33-2/h7-8,10-11,14,29H,3-6,9,25H2,1-2H3,(H,26,28)(H,27,31)/t14-,20?/m0/s1.
What are the key properties of methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate?
methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate has a molecular weight of 469.46 g/mol, XLogP of 4.10, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15S)-15-amino-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate is sourced from PubChem (CID 155029087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).