N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide

C18H13F6N7O — CID 86614853

IUPACN-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide
SMILESCC(=O)N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1ccc1nc(C(F)(F)F)nn12
InChIInChI=1S/C18H13F6N7O/c1-8(32)25-10(4-9-5-12(20)13(21)7-11(9)19)6-15-27-28-17-30(15)3-2-14-26-16(18(22,23)24)29-31(14)17/h2-3,5,7,10H,4,6H2,1H3,(H,25,32)/t10-/m1/s1
InChIKeyWTYYIDVBIVPREJ-SNVBAGLBSA-N
MW457.34 g/mol
LogP2.50
Rot. Bonds5

About N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide

N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide (PubChem CID 86614853) has the molecular formula C18H13F6N7O and a molecular weight of 457.34 g/mol. Its IUPAC name is N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide
PubChem CID86614853
Molecular FormulaC18H13F6N7O
Molecular Weight457.34 g/mol
Exact Mass457.11
IUPAC NameN-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide
SMILESCC(=O)N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1ccc1nc(C(F)(F)F)nn12
InChIInChI=1S/C18H13F6N7O/c1-8(32)25-10(4-9-5-12(20)13(21)7-11(9)19)6-15-27-28-17-30(15)3-2-14-26-16(18(22,23)24)29-31(14)17/h2-3,5,7,10H,4,6H2,1H3,(H,25,32)/t10-/m1/s1
InChIKeyWTYYIDVBIVPREJ-SNVBAGLBSA-N
XLogP2.50
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide?
The IUPAC name of N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide (CID 86614853) is N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide is CC(=O)N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1ccc1nc(C(F)(F)F)nn12.
What is the InChIKey of N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide?
The InChIKey is WTYYIDVBIVPREJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H13F6N7O/c1-8(32)25-10(4-9-5-12(20)13(21)7-11(9)19)6-15-27-28-17-30(15)3-2-14-26-16(18(22,23)24)29-31(14)17/h2-3,5,7,10H,4,6H2,1H3,(H,25,32)/t10-/m1/s1.
What are the key properties of N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide?
N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide has a molecular weight of 457.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[11-(trifluoromethyl)-1,3,4,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-yl]acetamide is sourced from PubChem (CID 86614853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).