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

C30H29F6N3O2 — CID 44525573

IUPACN-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCCCN(Cc2ccccc2C(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)cc1
InChIInChI=1S/C30H29F6N3O2/c1-2-7-28(40)38-23-10-13-25(14-11-23)41-17-6-5-16-39(20-21-8-3-4-9-26(21)29(31,32)33)24-12-15-27(30(34,35)36)22(18-24)19-37/h3-4,8-15,18H,2,5-7,16-17,20H2,1H3,(H,38,40)
InChIKeyUGNDFSWWRHOBLB-UHFFFAOYSA-N
MW577.57 g/mol
LogP8.20
Rot. Bonds12

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

N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide (PubChem CID 44525573) has the molecular formula C30H29F6N3O2 and a molecular weight of 577.57 g/mol. Its IUPAC name is N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide
PubChem CID44525573
Molecular FormulaC30H29F6N3O2
Molecular Weight577.57 g/mol
Exact Mass577.22
IUPAC NameN-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCCCN(Cc2ccccc2C(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)cc1
InChIInChI=1S/C30H29F6N3O2/c1-2-7-28(40)38-23-10-13-25(14-11-23)41-17-6-5-16-39(20-21-8-3-4-9-26(21)29(31,32)33)24-12-15-27(30(34,35)36)22(18-24)19-37/h3-4,8-15,18H,2,5-7,16-17,20H2,1H3,(H,38,40)
InChIKeyUGNDFSWWRHOBLB-UHFFFAOYSA-N
XLogP8.20
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.57
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide with MolForge

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Related Compounds

N-(3-{1-[4-(3,4-Difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide
CID 16756754
Acetamide, N-(4-(3-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)propoxy)phenyl)-
CID 55424
N-[4-(benzyloxy)phenyl]-4-(dimethylamino)butanamide
CID 24901610
(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
2-methyl-N-[3-(1-{3-[3-(trifluoromethyl)phenoxy]benzyl}-4-piperidinyl)phenyl]-propanamide
CID 16756638
N-[4-({2-[[4-Cyano-2-(trifluoromethyl)phenyl](2,2,2-trifluoroethyl)amino]ethyl}oxy)phenyl]acetamide
CID 44529280
N-[4-(4,5-dicyano-2-morpholin-4-ylphenoxy)phenyl]acetamide
CID 1087091
N-(3,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 1374680
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2371085
N-[3-chloro-4-[2-[4-cyano-N-(2,2-dimethylpropyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]acetamide
CID 44524653
N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide
CID 44524654

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide?
The IUPAC name of N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide (CID 44525573) is N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide.
What is the SMILES notation for N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide?
The canonical SMILES for N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide is CCCC(=O)Nc1ccc(OCCCCN(Cc2ccccc2C(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)cc1.
What is the InChIKey of N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide?
The InChIKey is UGNDFSWWRHOBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N3O2/c1-2-7-28(40)38-23-10-13-25(14-11-23)41-17-6-5-16-39(20-21-8-3-4-9-26(21)29(31,32)33)24-12-15-27(30(34,35)36)22(18-24)19-37/h3-4,8-15,18H,2,5-7,16-17,20H2,1H3,(H,38,40).
What are the key properties of N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide?
N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide has a molecular weight of 577.57 g/mol, XLogP of 8.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-cyano-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]butanamide is sourced from PubChem (CID 44525573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).