N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide

C29H27F6N3O3 — CID 44529100

IUPACN-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H27F6N3O3/c1-2-6-27(39)37-22-10-13-24(14-11-22)40-16-5-15-38(19-21-7-3-4-8-26(21)41-29(33,34)35)23-12-9-20(18-36)25(17-23)28(30,31)32/h3-4,7-14,17H,2,5-6,15-16,19H2,1H3,(H,37,39)
InChIKeySBIGHCJDRJHIJV-UHFFFAOYSA-N
MW579.54 g/mol
LogP7.69
Rot. Bonds12

About N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide

N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide (PubChem CID 44529100) has the molecular formula C29H27F6N3O3 and a molecular weight of 579.54 g/mol. Its IUPAC name is N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide
PubChem CID44529100
Molecular FormulaC29H27F6N3O3
Molecular Weight579.54 g/mol
Exact Mass579.20
IUPAC NameN-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H27F6N3O3/c1-2-6-27(39)37-22-10-13-24(14-11-22)40-16-5-15-38(19-21-7-3-4-8-26(21)41-29(33,34)35)23-12-9-20(18-36)25(17-23)28(30,31)32/h3-4,7-14,17H,2,5-6,15-16,19H2,1H3,(H,37,39)
InChIKeySBIGHCJDRJHIJV-UHFFFAOYSA-N
XLogP7.69
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.54
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Acetamide, N-(4-(3-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)propoxy)phenyl)-
CID 55424
N-[3-Benzyl-4-(3-isopropylamino-propoxy)-phenyl]-propionamide
CID 10316137
N-(3,4-dimethylphenyl)-3-(2-methylphenoxy)propanamide
CID 2121071
(2S)-3-(4-acetamidophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 10319999
N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
N-[4-({2-[[4-Cyano-2-(trifluoromethyl)phenyl](2,2,2-trifluoroethyl)amino]ethyl}oxy)phenyl]acetamide
CID 44529280
N-{3-Allyl-4-[3-(isopropyl-methyl-amino)-propoxy]-phenyl}-propionamide
CID 44354319
N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide
CID 44524654
N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide
CID 44524655
N-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide
CID 44524656
N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide
CID 44524657
N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide
CID 44524658

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide?
The IUPAC name of N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide (CID 44529100) is N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide.
What is the SMILES notation for N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide?
The canonical SMILES for N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide is CCCC(=O)Nc1ccc(OCCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide?
The InChIKey is SBIGHCJDRJHIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N3O3/c1-2-6-27(39)37-22-10-13-24(14-11-22)40-16-5-15-38(19-21-7-3-4-8-26(21)41-29(33,34)35)23-12-9-20(18-36)25(17-23)28(30,31)32/h3-4,7-14,17H,2,5-6,15-16,19H2,1H3,(H,37,39).
What are the key properties of N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide?
N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide has a molecular weight of 579.54 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide is sourced from PubChem (CID 44529100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).