N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine

C29H32F4N2O2 — CID 89360201

IUPACN-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine
SMILESCOc1ccc(C(Cc2ccccc2)(NCNC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C29H32F4N2O2/c1-36-26-13-12-21(17-27(26)37-2)28(18-20-8-4-3-5-9-20,35-19-34-25-10-6-7-11-25)22-14-23(29(31,32)33)16-24(30)15-22/h3-5,8-9,12-17,25,34-35H,6-7,10-11,18-19H2,1-2H3
InChIKeyYGCHUWGRKMWFRG-UHFFFAOYSA-N
MW516.58 g/mol
LogP6.43
Rot. Bonds10

About N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine

N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine (PubChem CID 89360201) has the molecular formula C29H32F4N2O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine.

Molecular Properties

Compound NameN-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine
PubChem CID89360201
Molecular FormulaC29H32F4N2O2
Molecular Weight516.58 g/mol
Exact Mass516.24
IUPAC NameN-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine
SMILESCOc1ccc(C(Cc2ccccc2)(NCNC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C29H32F4N2O2/c1-36-26-13-12-21(17-27(26)37-2)28(18-20-8-4-3-5-9-20,35-19-34-25-10-6-7-11-25)22-14-23(29(31,32)33)16-24(30)15-22/h3-5,8-9,12-17,25,34-35H,6-7,10-11,18-19H2,1-2H3
InChIKeyYGCHUWGRKMWFRG-UHFFFAOYSA-N
XLogP6.43
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58921558
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(6-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58920647
4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
CID 59459180
1-cyclopentyl-3-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 66791218
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(4-propan-2-ylphenyl)ethyl]urea
CID 59458354
(2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide
CID 89019107
N-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(cyclopentylamino)acetamide
CID 143473363
4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
CID 71195258
1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921512
1-cyclopentyl-3-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea;1-cyclopentyl-3-[(1R)-1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea;2,2-dimethyloxirane
CID 161326189
cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
CID 58920196
1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(4-methylpyrimidin-2-yl)-2-phenylethyl]urea
CID 58920940

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine?
The IUPAC name of N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine (CID 89360201) is N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine.
What is the SMILES notation for N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine?
The canonical SMILES for N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine is COc1ccc(C(Cc2ccccc2)(NCNC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine?
The InChIKey is YGCHUWGRKMWFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N2O2/c1-36-26-13-12-21(17-27(26)37-2)28(18-20-8-4-3-5-9-20,35-19-34-25-10-6-7-11-25)22-14-23(29(31,32)33)16-24(30)15-22/h3-5,8-9,12-17,25,34-35H,6-7,10-11,18-19H2,1-2H3.
What are the key properties of N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine?
N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine has a molecular weight of 516.58 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N'-[1-(3,4-dimethoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]methanediamine is sourced from PubChem (CID 89360201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).