N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

C28H25F5N2O3 — CID 22261703

IUPACN-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESO=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1cccc(F)n1)c1cccc2c1C=CCCC2
InChIInChI=1S/C28H25F5N2O3/c29-24-14-6-13-22(34-24)25(36)23(16-17-7-4-10-19(15-17)38-28(32,33)27(30)31)35-26(37)21-12-5-9-18-8-2-1-3-11-20(18)21/h3-7,9-15,23,25,27,36H,1-2,8,16H2,(H,35,37)
InChIKeyAOWDLTDFJQSBKZ-UHFFFAOYSA-N
MW532.51 g/mol
LogP5.88
Rot. Bonds9

About N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (PubChem CID 22261703) has the molecular formula C28H25F5N2O3 and a molecular weight of 532.51 g/mol. Its IUPAC name is N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.

Molecular Properties

Compound NameN-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
PubChem CID22261703
Molecular FormulaC28H25F5N2O3
Molecular Weight532.51 g/mol
Exact Mass532.18
IUPAC NameN-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESO=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1cccc(F)n1)c1cccc2c1C=CCCC2
InChIInChI=1S/C28H25F5N2O3/c29-24-14-6-13-22(34-24)25(36)23(16-17-7-4-10-19(15-17)38-28(32,33)27(30)31)35-26(37)21-12-5-9-18-8-2-1-3-11-20(18)21/h3-7,9-15,23,25,27,36H,1-2,8,16H2,(H,35,37)
InChIKeyAOWDLTDFJQSBKZ-UHFFFAOYSA-N
XLogP5.88
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The IUPAC name of N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (CID 22261703) is N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.
What is the SMILES notation for N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The canonical SMILES for N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is O=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1cccc(F)n1)c1cccc2c1C=CCCC2.
What is the InChIKey of N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The InChIKey is AOWDLTDFJQSBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O3/c29-24-14-6-13-22(34-24)25(36)23(16-17-7-4-10-19(15-17)38-28(32,33)27(30)31)35-26(37)21-12-5-9-18-8-2-1-3-11-20(18)21/h3-7,9-15,23,25,27,36H,1-2,8,16H2,(H,35,37).
What are the key properties of N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide has a molecular weight of 532.51 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is sourced from PubChem (CID 22261703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).