N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

C28H17BrF3N5O4 — CID 3610092

IUPACN-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIInChI=1S/C28H17BrF3N5O4/c29-16-6-8-19(9-7-16)41-20-12-17(11-18(13-20)37(39)40)33-27(38)23-14-24-34-25-21-4-2-1-3-15(21)5-10-22(25)26(28(30,31)32)36(24)35-23/h1-4,6-9,11-14H,5,10H2,(H,33,38)
InChIKeyVTPHGIANEOJUMM-UHFFFAOYSA-N
MW624.37 g/mol
LogP7.23
Rot. Bonds5

About N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (PubChem CID 3610092) has the molecular formula C28H17BrF3N5O4 and a molecular weight of 624.37 g/mol. Its IUPAC name is N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
PubChem CID3610092
Molecular FormulaC28H17BrF3N5O4
Molecular Weight624.37 g/mol
Exact Mass623.04
IUPAC NameN-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIInChI=1S/C28H17BrF3N5O4/c29-16-6-8-19(9-7-16)41-20-12-17(11-18(13-20)37(39)40)33-27(38)23-14-24-34-25-21-4-2-1-3-15(21)5-10-22(25)26(28(30,31)32)36(24)35-23/h1-4,6-9,11-14H,5,10H2,(H,33,38)
InChIKeyVTPHGIANEOJUMM-UHFFFAOYSA-N
XLogP7.23
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.37
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
CID 993900
5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466281
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453667
5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449406
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455854
N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
CID 3370650
N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
CID 993939
N-[4-(3-nitro-5-phenoxyphenoxy)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3144007
(5R,7S)-N-[3-(4-bromophenoxy)-5-nitrophenyl]-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136829353
5-(4-fluorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453414
5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451804
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449429

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The IUPAC name of N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (CID 3610092) is N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.
What is the SMILES notation for N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The canonical SMILES for N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is O=C(Nc1cc(Oc2ccc(Br)cc2)cc([N+](=O)[O-])c1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3.
What is the InChIKey of N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The InChIKey is VTPHGIANEOJUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrF3N5O4/c29-16-6-8-19(9-7-16)41-20-12-17(11-18(13-20)37(39)40)33-27(38)23-14-24-34-25-21-4-2-1-3-15(21)5-10-22(25)26(28(30,31)32)36(24)35-23/h1-4,6-9,11-14H,5,10H2,(H,33,38).
What are the key properties of N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide has a molecular weight of 624.37 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenoxy)-5-nitrophenyl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is sourced from PubChem (CID 3610092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).