N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide

C21H21ClF6N2O3 — CID 146648979

IUPACN-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide
SMILESO=C(COC(F)(F)F)NCCCCCNc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H21ClF6N2O3/c22-17-12-14(29-10-4-1-5-11-30-19(31)13-32-20(23,24)25)8-9-15(17)16-6-2-3-7-18(16)33-21(26,27)28/h2-3,6-9,12,29H,1,4-5,10-11,13H2,(H,30,31)
InChIKeyYHCRTKRGDIMQKI-UHFFFAOYSA-N
MW498.85 g/mol
LogP6.14
Rot. Bonds11

About N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide

N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide (PubChem CID 146648979) has the molecular formula C21H21ClF6N2O3 and a molecular weight of 498.85 g/mol. Its IUPAC name is N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide.

Molecular Properties

Compound NameN-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide
PubChem CID146648979
Molecular FormulaC21H21ClF6N2O3
Molecular Weight498.85 g/mol
Exact Mass498.11
IUPAC NameN-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide
SMILESO=C(COC(F)(F)F)NCCCCCNc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H21ClF6N2O3/c22-17-12-14(29-10-4-1-5-11-30-19(31)13-32-20(23,24)25)8-9-15(17)16-6-2-3-7-18(16)33-21(26,27)28/h2-3,6-9,12,29H,1,4-5,10-11,13H2,(H,30,31)
InChIKeyYHCRTKRGDIMQKI-UHFFFAOYSA-N
XLogP6.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]formamide
CID 130293163
tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]methoxymethyl]-4-oxopiperidine-1-carboxylate
CID 137457195
2-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-hydroxyacetic acid
CID 118835656
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)propanamide
CID 71286023
trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride
CID 158244045
tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 130292493
1-(3-aminopropanoyl)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxamide
CID 135389535
(2R,4R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-4-fluoropiperidine-2-carboxamide;molecular hydrogen;hydrochloride
CID 157218619
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 130292250
5-chloro-2-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 103694050
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
(2R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-[3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoyl]piperidine-2-carboxamide
CID 162611326

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide?
The IUPAC name of N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide (CID 146648979) is N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide.
What is the SMILES notation for N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide?
The canonical SMILES for N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide is O=C(COC(F)(F)F)NCCCCCNc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide?
The InChIKey is YHCRTKRGDIMQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF6N2O3/c22-17-12-14(29-10-4-1-5-11-30-19(31)13-32-20(23,24)25)8-9-15(17)16-6-2-3-7-18(16)33-21(26,27)28/h2-3,6-9,12,29H,1,4-5,10-11,13H2,(H,30,31).
What are the key properties of N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide?
N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide has a molecular weight of 498.85 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]pentyl]-2-(trifluoromethoxy)acetamide is sourced from PubChem (CID 146648979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).