(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C21H21F3N2O3 — CID 52504523

IUPAC(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)20(8-9-26(14-20)13-15-4-2-1-3-5-15)19(27)25-16-6-7-17-18(12-16)29-11-10-28-17/h1-7,12H,8-11,13-14H2,(H,25,27)/t20-/m0/s1
InChIKeyGQPKTIXZQLCVOY-FQEVSTJZSA-N
MW406.40 g/mol
LogP3.85
Rot. Bonds4

About (3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 52504523) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is (3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID52504523
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)20(8-9-26(14-20)13-15-4-2-1-3-5-15)19(27)25-16-6-7-17-18(12-16)29-11-10-28-17/h1-7,12H,8-11,13-14H2,(H,25,27)/t20-/m0/s1
InChIKeyGQPKTIXZQLCVOY-FQEVSTJZSA-N
XLogP3.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693393
N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119407848
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061313
1-benzyl-N-piperidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 119389165
1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120946487
1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-phenylpropyl)cyclopropane-1,1-dicarboxamide
CID 108979235
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17087387
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105404636
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(naphthalen-2-ylmethyl)azetidine-2-carboxamide
CID 46942536
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide
CID 127350004
2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 172892684

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 52504523) is (3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is GQPKTIXZQLCVOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-21(23,24)20(8-9-26(14-20)13-15-4-2-1-3-5-15)19(27)25-16-6-7-17-18(12-16)29-11-10-28-17/h1-7,12H,8-11,13-14H2,(H,25,27)/t20-/m0/s1.
What are the key properties of (3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 52504523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).