N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide

C32H33F5N2O2 — CID 171835268

IUPACN-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide
SMILESC/C(=C/c1ccc(F)c(F)c1)CC(C/C(C)=C\c1ccc(F)c(F)c1)NC(=O)c1ccc(OCCN(C)C)c(F)c1
InChIInChI=1S/C32H33F5N2O2/c1-20(13-22-5-8-26(33)28(35)17-22)15-25(16-21(2)14-23-6-9-27(34)29(36)18-23)38-32(40)24-7-10-31(30(37)19-24)41-12-11-39(3)4/h5-10,13-14,17-19,25H,11-12,15-16H2,1-4H3,(H,38,40)/b20-13-,21-14-
InChIKeyNMDDFXWXVDFHOK-NMGXZBPKSA-N
MW572.62 g/mol
LogP7.41
Rot. Bonds12

About N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide

N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide (PubChem CID 171835268) has the molecular formula C32H33F5N2O2 and a molecular weight of 572.62 g/mol. Its IUPAC name is N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide
PubChem CID171835268
Molecular FormulaC32H33F5N2O2
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC NameN-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide
SMILESC/C(=C/c1ccc(F)c(F)c1)CC(C/C(C)=C\c1ccc(F)c(F)c1)NC(=O)c1ccc(OCCN(C)C)c(F)c1
InChIInChI=1S/C32H33F5N2O2/c1-20(13-22-5-8-26(33)28(35)17-22)15-25(16-21(2)14-23-6-9-27(34)29(36)18-23)38-32(40)24-7-10-31(30(37)19-24)41-12-11-39(3)4/h5-10,13-14,17-19,25H,11-12,15-16H2,1-4H3,(H,38,40)/b20-13-,21-14-
InChIKeyNMDDFXWXVDFHOK-NMGXZBPKSA-N
XLogP7.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide?
The IUPAC name of N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide (CID 171835268) is N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide.
What is the SMILES notation for N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide?
The canonical SMILES for N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide is C/C(=C/c1ccc(F)c(F)c1)CC(C/C(C)=C\c1ccc(F)c(F)c1)NC(=O)c1ccc(OCCN(C)C)c(F)c1.
What is the InChIKey of N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide?
The InChIKey is NMDDFXWXVDFHOK-NMGXZBPKSA-N. The full InChI is InChI=1S/C32H33F5N2O2/c1-20(13-22-5-8-26(33)28(35)17-22)15-25(16-21(2)14-23-6-9-27(34)29(36)18-23)38-32(40)24-7-10-31(30(37)19-24)41-12-11-39(3)4/h5-10,13-14,17-19,25H,11-12,15-16H2,1-4H3,(H,38,40)/b20-13-,21-14-.
What are the key properties of N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide?
N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide has a molecular weight of 572.62 g/mol, XLogP of 7.41, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide is sourced from PubChem (CID 171835268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).