6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene

C27H14F3NO2 — CID 171734661

IUPAC6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
SMILESCc1cccc(-c2nccc3c2ccc2c3cc3oc4cc(C(F)(F)F)cc5oc2c3c45)c1
InChIInChI=1S/C27H14F3NO2/c1-13-3-2-4-14(9-13)25-17-5-6-18-19(16(17)7-8-31-25)12-22-24-23-20(32-22)10-15(27(28,29)30)11-21(23)33-26(18)24/h2-12H,1H3
InChIKeyIOOYFCSBVMQZLP-UHFFFAOYSA-N
MW441.41 g/mol
LogP8.47
Rot. Bonds1

About 6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene

6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene (PubChem CID 171734661) has the molecular formula C27H14F3NO2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene.

Molecular Properties

Compound Name6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
PubChem CID171734661
Molecular FormulaC27H14F3NO2
Molecular Weight441.41 g/mol
Exact Mass441.10
IUPAC Name6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
SMILESCc1cccc(-c2nccc3c2ccc2c3cc3oc4cc(C(F)(F)F)cc5oc2c3c45)c1
InChIInChI=1S/C27H14F3NO2/c1-13-3-2-4-14(9-13)25-17-5-6-18-19(16(17)7-8-31-25)12-22-24-23-20(32-22)10-15(27(28,29)30)11-21(23)33-26(18)24/h2-12H,1H3
InChIKeyIOOYFCSBVMQZLP-UHFFFAOYSA-N
XLogP8.47
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene with MolForge

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Related Compounds

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2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-naphtho[2',3':2,3]benzofuro[7,6-e][1,3]oxazine-7,12-dione
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CID 90670522
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CID 58472718

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The IUPAC name of 6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene (CID 171734661) is 6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene.
What is the SMILES notation for 6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The canonical SMILES for 6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene is Cc1cccc(-c2nccc3c2ccc2c3cc3oc4cc(C(F)(F)F)cc5oc2c3c45)c1.
What is the InChIKey of 6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The InChIKey is IOOYFCSBVMQZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F3NO2/c1-13-3-2-4-14(9-13)25-17-5-6-18-19(16(17)7-8-31-25)12-22-24-23-20(32-22)10-15(27(28,29)30)11-21(23)33-26(18)24/h2-12H,1H3.
What are the key properties of 6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene has a molecular weight of 441.41 g/mol, XLogP of 8.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)-17-(trifluoromethyl)-14,22-dioxa-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene is sourced from PubChem (CID 171734661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).