16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one

C23H18F9N5O3 — CID 169137178

IUPAC16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(C(F)(F)F)CCCCN(Cc1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C23H18F9N5O3/c24-21(25,26)13-3-1-2-8-37(10-11-4-6-12(7-5-11)40-23(30,31)32)20(38)16-14(22(27,28)29)9-15(33)17(34-16)19-36-35-18(13)39-19/h4-7,9,13H,1-3,8,10,33H2
InChIKeyODZYNHNIRIELQS-UHFFFAOYSA-N
MW583.41 g/mol
LogP6.10
Rot. Bonds3

About 16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one

16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one (PubChem CID 169137178) has the molecular formula C23H18F9N5O3 and a molecular weight of 583.41 g/mol. Its IUPAC name is 16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one.

Molecular Properties

Compound Name16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one
PubChem CID169137178
Molecular FormulaC23H18F9N5O3
Molecular Weight583.41 g/mol
Exact Mass583.13
IUPAC Name16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(C(F)(F)F)CCCCN(Cc1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C23H18F9N5O3/c24-21(25,26)13-3-1-2-8-37(10-11-4-6-12(7-5-11)40-23(30,31)32)20(38)16-14(22(27,28)29)9-15(33)17(34-16)19-36-35-18(13)39-19/h4-7,9,13H,1-3,8,10,33H2
InChIKeyODZYNHNIRIELQS-UHFFFAOYSA-N
XLogP6.10
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.41
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one?
The IUPAC name of 16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one (CID 169137178) is 16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one.
What is the SMILES notation for 16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one?
The canonical SMILES for 16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(C(F)(F)F)CCCCN(Cc1ccc(OC(F)(F)F)cc1)C2=O.
What is the InChIKey of 16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one?
The InChIKey is ODZYNHNIRIELQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F9N5O3/c24-21(25,26)13-3-1-2-8-37(10-11-4-6-12(7-5-11)40-23(30,31)32)20(38)16-14(22(27,28)29)9-15(33)17(34-16)19-36-35-18(13)39-19/h4-7,9,13H,1-3,8,10,33H2.
What are the key properties of 16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one?
16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one has a molecular weight of 583.41 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one is sourced from PubChem (CID 169137178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).