(3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19F3N2O3 — CID 7996245

IUPAC(3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)13-7-8-15(25-9-3-4-10-25)14(11-13)24-19(26)18-12-27-16-5-1-2-6-17(16)28-18/h1-2,5-8,11,18H,3-4,9-10,12H2,(H,24,26)/t18-/m0/s1
InChIKeyVBIKSJZOELQWNJ-SFHVURJKSA-N
MW392.38 g/mol
LogP4.08
Rot. Bonds3

About (3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7996245) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is (3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7996245
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name(3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)13-7-8-15(25-9-3-4-10-25)14(11-13)24-19(26)18-12-27-16-5-1-2-6-17(16)28-18/h1-2,5-8,11,18H,3-4,9-10,12H2,(H,24,26)/t18-/m0/s1
InChIKeyVBIKSJZOELQWNJ-SFHVURJKSA-N
XLogP4.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 39964639
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
(3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2670278
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 18886648
2-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 42896639
N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51186150
(2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120796839
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119828226
1-acetyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 108804445
(3R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40986066
(1S)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 8849710
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7996245) is (3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VBIKSJZOELQWNJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c21-20(22,23)13-7-8-15(25-9-3-4-10-25)14(11-13)24-19(26)18-12-27-16-5-1-2-6-17(16)28-18/h1-2,5-8,11,18H,3-4,9-10,12H2,(H,24,26)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 392.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7996245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).