(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H16F3NO3 — CID 41173464

IUPAC(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1COc2ccccc2O1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-11(12-5-4-6-13(9-12)18(19,20)21)22-17(23)16-10-24-14-7-2-3-8-15(14)25-16/h2-9,11,16H,10H2,1H3,(H,22,23)/t11-,16-/m0/s1
InChIKeyPDPPXIAIVNRHLZ-ZBEGNZNMSA-N
MW351.32 g/mol
LogP3.72
Rot. Bonds3

About (3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41173464) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41173464
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1COc2ccccc2O1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-11(12-5-4-6-13(9-12)18(19,20)21)22-17(23)16-10-24-14-7-2-3-8-15(14)25-16/h2-9,11,16H,10H2,1H3,(H,22,23)/t11-,16-/m0/s1
InChIKeyPDPPXIAIVNRHLZ-ZBEGNZNMSA-N
XLogP3.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92677021
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797596
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
N-[1-(1H-indazol-5-yl)ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 74947214
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9120157
N-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71063723
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51542608
cis-(1S,2R)-2-methyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 51968750
(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2344887
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90550610
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 9116458
N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexanecarboxamide
CID 112764056

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41173464) is (3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H](NC(=O)[C@@H]1COc2ccccc2O1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PDPPXIAIVNRHLZ-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-11(12-5-4-6-13(9-12)18(19,20)21)22-17(23)16-10-24-14-7-2-3-8-15(14)25-16/h2-9,11,16H,10H2,1H3,(H,22,23)/t11-,16-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 351.32 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41173464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).