N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide

C28H31F3N4O5 — CID 126669725

IUPACN-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
SMILESCOc1ccc(OC(F)(F)F)cc1NC(=O)NCc1ccccc1OCc1ccc(C(=O)NCCN(C)C)cc1
InChIInChI=1S/C28H31F3N4O5/c1-35(2)15-14-32-26(36)20-10-8-19(9-11-20)18-39-24-7-5-4-6-21(24)17-33-27(37)34-23-16-22(40-28(29,30)31)12-13-25(23)38-3/h4-13,16H,14-15,17-18H2,1-3H3,(H,32,36)(H2,33,34,37)
InChIKeySOVXIFVSAOYKAO-UHFFFAOYSA-N
MW560.57 g/mol
LogP4.79
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide

N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide (PubChem CID 126669725) has the molecular formula C28H31F3N4O5 and a molecular weight of 560.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
PubChem CID126669725
Molecular FormulaC28H31F3N4O5
Molecular Weight560.57 g/mol
Exact Mass560.22
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
SMILESCOc1ccc(OC(F)(F)F)cc1NC(=O)NCc1ccccc1OCc1ccc(C(=O)NCCN(C)C)cc1
InChIInChI=1S/C28H31F3N4O5/c1-35(2)15-14-32-26(36)20-10-8-19(9-11-20)18-39-24-7-5-4-6-21(24)17-33-27(37)34-23-16-22(40-28(29,30)31)12-13-25(23)38-3/h4-13,16H,14-15,17-18H2,1-3H3,(H,32,36)(H2,33,34,37)
InChIKeySOVXIFVSAOYKAO-UHFFFAOYSA-N
XLogP4.79
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide with MolForge

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Related Compounds

4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669737
1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea
CID 147615367
3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid
CID 126669353
1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]urea
CID 126669515
[4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium
CID 145268886
4-[2-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
CID 126669544
1-[2-methoxy-5-(trifluoromethoxymethyl)phenyl]-3-[[2-(4-methylphenoxy)phenyl]methyl]urea
CID 135215449
1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea
CID 126669722
N-[2-(2-methoxyphenoxy)ethyl]-4-(trifluoromethoxy)benzamide
CID 27823943
N-[2-(dimethylamino)ethyl]-4-[4-(trifluoromethoxy)anilino]benzamide
CID 66550469
N-butyl-4-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]benzamide
CID 112829565
2-N-[2-(dimethylamino)ethyl]-4-N-[(2-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109083565

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide (CID 126669725) is N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide is COc1ccc(OC(F)(F)F)cc1NC(=O)NCc1ccccc1OCc1ccc(C(=O)NCCN(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide?
The InChIKey is SOVXIFVSAOYKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O5/c1-35(2)15-14-32-26(36)20-10-8-19(9-11-20)18-39-24-7-5-4-6-21(24)17-33-27(37)34-23-16-22(40-28(29,30)31)12-13-25(23)38-3/h4-13,16H,14-15,17-18H2,1-3H3,(H,32,36)(H2,33,34,37).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide has a molecular weight of 560.57 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide is sourced from PubChem (CID 126669725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).