N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide

C25H24F3NO2 — CID 134951265

IUPACN-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide
SMILESO=C(N[C@@H](OCc1ccccc1)c1ccccc1CCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C25H24F3NO2/c26-25(27,28)17-9-15-20-12-7-8-16-22(20)24(31-18-19-10-3-1-4-11-19)29-23(30)21-13-5-2-6-14-21/h1-8,10-14,16,24H,9,15,17-18H2,(H,29,30)/t24-/m0/s1
InChIKeyNYMBLRVODKYPJU-DEOSSOPVSA-N
MW427.47 g/mol
LogP6.22
Rot. Bonds9

About N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide

N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide (PubChem CID 134951265) has the molecular formula C25H24F3NO2 and a molecular weight of 427.47 g/mol. Its IUPAC name is N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide
PubChem CID134951265
Molecular FormulaC25H24F3NO2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC NameN-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide
SMILESO=C(N[C@@H](OCc1ccccc1)c1ccccc1CCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C25H24F3NO2/c26-25(27,28)17-9-15-20-12-7-8-16-22(20)24(31-18-19-10-3-1-4-11-19)29-23(30)21-13-5-2-6-14-21/h1-8,10-14,16,24H,9,15,17-18H2,(H,29,30)/t24-/m0/s1
InChIKeyNYMBLRVODKYPJU-DEOSSOPVSA-N
XLogP6.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9932430
3-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2-methyl-4-phenyl-2H-isoquinolin-1-one
CID 10005824
N-cyclohexyl-3-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 1223159
2-[2-[[3-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 1431346
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 2099293
Methyl 4-[[2-[(4-phenylbenzoyl)amino]acetyl]oxymethyl]benzoate
CID 2364636
N-(4-phenylmethoxybut-2-ynyl)benzamide
CID 5461831
[2''-(1-Carbamoyl-3-methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 11070755
Methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclohexanecarbonyl]amino]methyl]phenyl]benzoate
CID 11670114

Frequently Asked Questions

What is the IUPAC name of N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide?
The IUPAC name of N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide (CID 134951265) is N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide.
What is the SMILES notation for N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide?
The canonical SMILES for N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide is O=C(N[C@@H](OCc1ccccc1)c1ccccc1CCCC(F)(F)F)c1ccccc1.
What is the InChIKey of N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide?
The InChIKey is NYMBLRVODKYPJU-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24F3NO2/c26-25(27,28)17-9-15-20-12-7-8-16-22(20)24(31-18-19-10-3-1-4-11-19)29-23(30)21-13-5-2-6-14-21/h1-8,10-14,16,24H,9,15,17-18H2,(H,29,30)/t24-/m0/s1.
What are the key properties of N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide?
N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide has a molecular weight of 427.47 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-phenylmethoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide is sourced from PubChem (CID 134951265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).