19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C30H26F3N5O2 — CID 46836707

IUPAC19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCC(C)n1c2ccc(Nc3ccccc3OC(F)(F)F)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C30H26F3N5O2/c1-15(2)38-23-11-8-16(35-22-6-4-5-7-24(22)40-30(31,32)33)12-18(23)26-19-13-34-29(39)27(19)25-17(28(26)38)9-10-21-20(25)14-37(3)36-21/h4-8,11-12,14-15,35H,9-10,13H2,1-3H3,(H,34,39)
InChIKeyWQPZFNNZVRUPAN-UHFFFAOYSA-N
MW545.57 g/mol
LogP6.76
Rot. Bonds4

About 19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 46836707) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID46836707
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC Name19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCC(C)n1c2ccc(Nc3ccccc3OC(F)(F)F)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C30H26F3N5O2/c1-15(2)38-23-11-8-16(35-22-6-4-5-7-24(22)40-30(31,32)33)12-18(23)26-19-13-34-29(39)27(19)25-17(28(26)38)9-10-21-20(25)14-37(3)36-21/h4-8,11-12,14-15,35H,9-10,13H2,1-3H3,(H,34,39)
InChIKeyWQPZFNNZVRUPAN-UHFFFAOYSA-N
XLogP6.76
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 46836707) is 19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CC(C)n1c2ccc(Nc3ccccc3OC(F)(F)F)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is WQPZFNNZVRUPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-15(2)38-23-11-8-16(35-22-6-4-5-7-24(22)40-30(31,32)33)12-18(23)26-19-13-34-29(39)27(19)25-17(28(26)38)9-10-21-20(25)14-37(3)36-21/h4-8,11-12,14-15,35H,9-10,13H2,1-3H3,(H,34,39).
What are the key properties of 19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 545.57 g/mol, XLogP of 6.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-3-propan-2-yl-7-[2-(trifluoromethoxy)anilino]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 46836707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).