N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

C28H25F4NO2 — CID 11955379

IUPACN-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESO=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc(F)c1)c1cccc2c1C=CCCC2
InChIInChI=1S/C28H25F4NO2/c29-22-9-4-8-20(17-22)26(34)25(16-18-12-14-21(15-13-18)28(30,31)32)33-27(35)24-11-5-7-19-6-2-1-3-10-23(19)24/h3-5,7-15,17,25-26,34H,1-2,6,16H2,(H,33,35)
InChIKeyVBOBPMNRCRKIRF-UHFFFAOYSA-N
MW483.51 g/mol
LogP6.27
Rot. Bonds6

About N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (PubChem CID 11955379) has the molecular formula C28H25F4NO2 and a molecular weight of 483.51 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
PubChem CID11955379
Molecular FormulaC28H25F4NO2
Molecular Weight483.51 g/mol
Exact Mass483.18
IUPAC NameN-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESO=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc(F)c1)c1cccc2c1C=CCCC2
InChIInChI=1S/C28H25F4NO2/c29-22-9-4-8-20(17-22)26(34)25(16-18-12-14-21(15-13-18)28(30,31)32)33-27(35)24-11-5-7-19-6-2-1-3-10-23(19)24/h3-5,7-15,17,25-26,34H,1-2,6,16H2,(H,33,35)
InChIKeyVBOBPMNRCRKIRF-UHFFFAOYSA-N
XLogP6.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The IUPAC name of N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (CID 11955379) is N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.
What is the SMILES notation for N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The canonical SMILES for N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is O=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1cccc(F)c1)c1cccc2c1C=CCCC2.
What is the InChIKey of N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The InChIKey is VBOBPMNRCRKIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4NO2/c29-22-9-4-8-20(17-22)26(34)25(16-18-12-14-21(15-13-18)28(30,31)32)33-27(35)24-11-5-7-19-6-2-1-3-10-23(19)24/h3-5,7-15,17,25-26,34H,1-2,6,16H2,(H,33,35).
What are the key properties of N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide has a molecular weight of 483.51 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is sourced from PubChem (CID 11955379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).