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

C27H17ClF3NO3 — CID 1036887

IUPAC(15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
SMILESCC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C27H17ClF3NO3/c1-25-15-6-2-4-8-17(15)26(13-33,18-9-5-3-7-16(18)25)22-21(25)23(34)32(24(22)35)14-10-11-20(28)19(12-14)27(29,30)31/h2-13,21-22H,1H3/t21-,22-,25?,26?/m0/s1
InChIKeyQNFZLXMQWXDJRV-FPMFRTRJSA-N
MW495.88 g/mol
LogP5.28
Rot. Bonds2

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

(15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (PubChem CID 1036887) has the molecular formula C27H17ClF3NO3 and a molecular weight of 495.88 g/mol. Its IUPAC name is (15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.

Molecular Properties

Compound Name(15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
PubChem CID1036887
Molecular FormulaC27H17ClF3NO3
Molecular Weight495.88 g/mol
Exact Mass495.08
IUPAC Name(15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
SMILESCC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C27H17ClF3NO3/c1-25-15-6-2-4-8-17(15)26(13-33,18-9-5-3-7-16(18)25)22-21(25)23(34)32(24(22)35)14-10-11-20(28)19(12-14)27(29,30)31/h2-13,21-22H,1H3/t21-,22-,25?,26?/m0/s1
InChIKeyQNFZLXMQWXDJRV-FPMFRTRJSA-N
XLogP5.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.88
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The IUPAC name of (15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (CID 1036887) is (15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.
What is the SMILES notation for (15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The canonical SMILES for (15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of (15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
The InChIKey is QNFZLXMQWXDJRV-FPMFRTRJSA-N. The full InChI is InChI=1S/C27H17ClF3NO3/c1-25-15-6-2-4-8-17(15)26(13-33,18-9-5-3-7-16(18)25)22-21(25)23(34)32(24(22)35)14-10-11-20(28)19(12-14)27(29,30)31/h2-13,21-22H,1H3/t21-,22-,25?,26?/m0/s1.
What are the key properties of (15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?
(15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde has a molecular weight of 495.88 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-[4-chloro-3-(trifluoromethyl)phenyl]-8-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is sourced from PubChem (CID 1036887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).