[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone

C19H22F3N3O2 — CID 23646017

IUPAC[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C19H22F3N3O2/c20-19(21,22)15-4-3-12-10-25(11-14(12)7-15)17(26)13-8-16(23-9-13)18(27)24-5-1-2-6-24/h3-4,7,13,16,23H,1-2,5-6,8-11H2/t13-,16-/m0/s1
InChIKeyZXYMQVABWZXTNI-BBRMVZONSA-N
MW381.40 g/mol
LogP2.15
Rot. Bonds2

About [(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone

[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 23646017) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is [(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID23646017
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C19H22F3N3O2/c20-19(21,22)15-4-3-12-10-25(11-14(12)7-15)17(26)13-8-16(23-9-13)18(27)24-5-1-2-6-24/h3-4,7,13,16,23H,1-2,5-6,8-11H2/t13-,16-/m0/s1
InChIKeyZXYMQVABWZXTNI-BBRMVZONSA-N
XLogP2.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-{[(3S,5S)-5-{[(3S)-3-fluoropyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16223559
3-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)pyrrolidin-2-yl]carbonyl}-1,3-thiazolidine
CID 16226604
2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 16226605
(2S)-1-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)pyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 16223560
(2S)-1-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylcarbonyl)-5,5-dimethylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 16223762
5-fluoro-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646016
5-methyl-2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646018
2-{[(3S,5S)-5-{[(3R)-3-fluoropyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646023
2-{[(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl]carbonyl}-2,3-dihydro-1H-isoindole
CID 23646024
(2S,4S,5S)-N-(cyanomethyl)-4-(1,3-dihydroisoindole-2-carbonyl)-N-ethyl-5-methylpyrrolidine-2-carboxamide
CID 16064809
(2S)-1-({(2S,4S)-4-[2-(1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidin-2-yl}carbonyl)pyrrolidine-2-carbonitrile
CID 46893990
(S)-1-((2S,4R)-4-(2-(isoindolin-2-yl)-2-oxoethyl)-5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonitrile
CID 46916388

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone (CID 23646017) is [(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone is O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of [(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is ZXYMQVABWZXTNI-BBRMVZONSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c20-19(21,22)15-4-3-12-10-25(11-14(12)7-15)17(26)13-8-16(23-9-13)18(27)24-5-1-2-6-24/h3-4,7,13,16,23H,1-2,5-6,8-11H2/t13-,16-/m0/s1.
What are the key properties of [(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone?
[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 381.40 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 23646017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).