N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide

C33H29F7N2O3 — CID 58897964

IUPACN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide
SMILESC=C(OC(C)C)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C#N)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C33H29F7N2O3/c1-21(2)45-23(4)28(35)11-8-15-32(19-24-9-6-5-7-10-24,42-30(43)25-12-13-29(36)26(18-25)20-41)22(3)17-27(34)14-16-44-33(39,40)31(37)38/h5-18,21,31H,3-4,19H2,1-2H3,(H,42,43)/b15-8+,16-14+,27-17+,28-11+/t32-/m0/s1
InChIKeyHFJKLWABTHLUCH-QMHWKFPMSA-N
MW634.59 g/mol
LogP8.55
Rot. Bonds15

About N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide

N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide (PubChem CID 58897964) has the molecular formula C33H29F7N2O3 and a molecular weight of 634.59 g/mol. Its IUPAC name is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide
PubChem CID58897964
Molecular FormulaC33H29F7N2O3
Molecular Weight634.59 g/mol
Exact Mass634.21
IUPAC NameN-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide
SMILESC=C(OC(C)C)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C#N)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C33H29F7N2O3/c1-21(2)45-23(4)28(35)11-8-15-32(19-24-9-6-5-7-10-24,42-30(43)25-12-13-29(36)26(18-25)20-41)22(3)17-27(34)14-16-44-33(39,40)31(37)38/h5-18,21,31H,3-4,19H2,1-2H3,(H,42,43)/b15-8+,16-14+,27-17+,28-11+/t32-/m0/s1
InChIKeyHFJKLWABTHLUCH-QMHWKFPMSA-N
XLogP8.55
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide?
The IUPAC name of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide (CID 58897964) is N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide.
What is the SMILES notation for N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide?
The canonical SMILES for N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide is C=C(OC(C)C)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C#N)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F.
What is the InChIKey of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide?
The InChIKey is HFJKLWABTHLUCH-QMHWKFPMSA-N. The full InChI is InChI=1S/C33H29F7N2O3/c1-21(2)45-23(4)28(35)11-8-15-32(19-24-9-6-5-7-10-24,42-30(43)25-12-13-29(36)26(18-25)20-41)22(3)17-27(34)14-16-44-33(39,40)31(37)38/h5-18,21,31H,3-4,19H2,1-2H3,(H,42,43)/b15-8+,16-14+,27-17+,28-11+/t32-/m0/s1.
What are the key properties of N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide?
N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide has a molecular weight of 634.59 g/mol, XLogP of 8.55, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E,6R,7E,9E)-6-benzyl-3,10-difluoro-5-methylidene-11-propan-2-yloxy-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-3-cyano-4-fluorobenzamide is sourced from PubChem (CID 58897964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).