N-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide

C34H29F10NO3 — CID 58897881

IUPACN-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESC=C(OCC1CC1)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C34H29F10NO3/c1-21(17-26(35)14-16-48-34(43,44)31(38)39)32(19-23-7-4-3-5-8-23,15-6-9-28(36)22(2)47-20-24-10-11-24)45-30(46)25-12-13-29(37)27(18-25)33(40,41)42/h3-9,12-18,24,31H,1-2,10-11,19-20H2,(H,45,46)/b15-6+,16-14+,26-17+,28-9+/t32-/m0/s1
InChIKeyLXMDJBIWZHRWEZ-UVFXSXFBSA-N
MW689.59 g/mol
LogP9.70
Rot. Bonds16

About N-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 58897881) has the molecular formula C34H29F10NO3 and a molecular weight of 689.59 g/mol. Its IUPAC name is N-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID58897881
Molecular FormulaC34H29F10NO3
Molecular Weight689.59 g/mol
Exact Mass689.20
IUPAC NameN-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESC=C(OCC1CC1)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C34H29F10NO3/c1-21(17-26(35)14-16-48-34(43,44)31(38)39)32(19-23-7-4-3-5-8-23,15-6-9-28(36)22(2)47-20-24-10-11-24)45-30(46)25-12-13-29(37)27(18-25)33(40,41)42/h3-9,12-18,24,31H,1-2,10-11,19-20H2,(H,45,46)/b15-6+,16-14+,26-17+,28-9+/t32-/m0/s1
InChIKeyLXMDJBIWZHRWEZ-UVFXSXFBSA-N
XLogP9.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.59
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 58897881) is N-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide is C=C(OCC1CC1)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)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-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is LXMDJBIWZHRWEZ-UVFXSXFBSA-N. The full InChI is InChI=1S/C34H29F10NO3/c1-21(17-26(35)14-16-48-34(43,44)31(38)39)32(19-23-7-4-3-5-8-23,15-6-9-28(36)22(2)47-20-24-10-11-24)45-30(46)25-12-13-29(37)27(18-25)33(40,41)42/h3-9,12-18,24,31H,1-2,10-11,19-20H2,(H,45,46)/b15-6+,16-14+,26-17+,28-9+/t32-/m0/s1.
What are the key properties of N-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 689.59 g/mol, XLogP of 9.70, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E,6R,7E,9E)-6-benzyl-11-(cyclopropylmethoxy)-3,10-difluoro-5-methylidene-1-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,7,9,11-pentaen-6-yl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58897881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).