N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide

C17H14F3NO3 — CID 9116458

IUPACN-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO3/c1-10(11-3-2-4-13(7-11)17(18,19)20)21-16(22)12-5-6-14-15(8-12)24-9-23-14/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyDZQIVNSVYSTTLL-JTQLQIEISA-N
MW337.30 g/mol
LogP3.93
Rot. Bonds3

About N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 9116458) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID9116458
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC NameN-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO3/c1-10(11-3-2-4-13(7-11)17(18,19)20)21-16(22)12-5-6-14-15(8-12)24-9-23-14/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyDZQIVNSVYSTTLL-JTQLQIEISA-N
XLogP3.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
3,4-dimethoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 17458520
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
3-acetamido-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 47004839
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 26111659
N-[2-[1-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17427302
6-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 42936491
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
3-(dimethylsulfamoyl)-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764009
N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 41090864
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 9116458) is N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DZQIVNSVYSTTLL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-10(11-3-2-4-13(7-11)17(18,19)20)21-16(22)12-5-6-14-15(8-12)24-9-23-14/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 337.30 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9116458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).