2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine

C20H22F3N3O — CID 146152703

IUPAC2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(C2CCN(CCCc3ccc4c(c3)CCO4)C2)n1
InChIInChI=1S/C20H22F3N3O/c21-20(22,23)18-5-8-24-19(25-18)16-6-10-26(13-16)9-1-2-14-3-4-17-15(12-14)7-11-27-17/h3-5,8,12,16H,1-2,6-7,9-11,13H2
InChIKeyPZSGGJMPOXMBIE-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.85
Rot. Bonds5

About 2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine

2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 146152703) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID146152703
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(C2CCN(CCCc3ccc4c(c3)CCO4)C2)n1
InChIInChI=1S/C20H22F3N3O/c21-20(22,23)18-5-8-24-19(25-18)16-6-10-26(13-16)9-1-2-14-3-4-17-15(12-14)7-11-27-17/h3-5,8,12,16H,1-2,6-7,9-11,13H2
InChIKeyPZSGGJMPOXMBIE-UHFFFAOYSA-N
XLogP3.85
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpyrrolidine
CID 173048470
(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-ol
CID 46220656
3-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidine
CID 154807715
3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943655
(3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 97055514
4-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 65445385
2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]ethanol
CID 115665607
[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915626
3-(4-chlorophenyl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 155273075
2-[1-[(3-ethyl-5-methyltriazol-4-yl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine
CID 136564175
3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 91149200
2-[1-[[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]cyclopropyl]acetic acid
CID 136570150

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine (CID 146152703) is 2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1ccnc(C2CCN(CCCc3ccc4c(c3)CCO4)C2)n1.
What is the InChIKey of 2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is PZSGGJMPOXMBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c21-20(22,23)18-5-8-24-19(25-18)16-6-10-26(13-16)9-1-2-14-3-4-17-15(12-14)7-11-27-17/h3-5,8,12,16H,1-2,6-7,9-11,13H2.
What are the key properties of 2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine?
2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 377.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 146152703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).