(15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C25H13Br2ClF3NO2 — CID 98104208

IUPAC(15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C25H13Br2ClF3NO2/c26-23-13-5-1-2-6-14(13)24(27,16-8-4-3-7-15(16)23)20-19(23)21(33)32(22(20)34)12-9-10-18(28)17(11-12)25(29,30)31/h1-11,19-20H/t19-,20+,23?,24?
InChIKeyOARRLJWUDAIHJE-TUUBTQOTSA-N
MW611.64 g/mol
LogP6.77
Rot. Bonds1

About (15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 98104208) has the molecular formula C25H13Br2ClF3NO2 and a molecular weight of 611.64 g/mol. Its IUPAC name is (15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID98104208
Molecular FormulaC25H13Br2ClF3NO2
Molecular Weight611.64 g/mol
Exact Mass608.90
IUPAC Name(15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C25H13Br2ClF3NO2/c26-23-13-5-1-2-6-14(13)24(27,16-8-4-3-7-15(16)23)20-19(23)21(33)32(22(20)34)12-9-10-18(28)17(11-12)25(29,30)31/h1-11,19-20H/t19-,20+,23?,24?
InChIKeyOARRLJWUDAIHJE-TUUBTQOTSA-N
XLogP6.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 98104208) is (15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1)C1(Br)c3ccccc3C2(Br)c2ccccc21.
What is the InChIKey of (15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is OARRLJWUDAIHJE-TUUBTQOTSA-N. The full InChI is InChI=1S/C25H13Br2ClF3NO2/c26-23-13-5-1-2-6-14(13)24(27,16-8-4-3-7-15(16)23)20-19(23)21(33)32(22(20)34)12-9-10-18(28)17(11-12)25(29,30)31/h1-11,19-20H/t19-,20+,23?,24?.
What are the key properties of (15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 611.64 g/mol, XLogP of 6.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 98104208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).