(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine

C19H26F4N2O6 — CID 69067470

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine
SMILESCCCN(Cc1ccc(F)cc1C(F)(F)F)[C@H]1CCNC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C15H20F4N2.C4H6O6/c1-2-7-21(13-5-6-20-9-13)10-11-3-4-12(16)8-14(11)15(17,18)19;5-1(3(7)8)2(6)4(9)10/h3-4,8,13,20H,2,5-7,9-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;1-,2-/m01/s1
InChIKeyRYSREELYPBSZKX-TZXXFBNGSA-N
MW454.42 g/mol
LogP1.30
Rot. Bonds8

About (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine

(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine (PubChem CID 69067470) has the molecular formula C19H26F4N2O6 and a molecular weight of 454.42 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine
PubChem CID69067470
Molecular FormulaC19H26F4N2O6
Molecular Weight454.42 g/mol
Exact Mass454.17
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine
SMILESCCCN(Cc1ccc(F)cc1C(F)(F)F)[C@H]1CCNC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C15H20F4N2.C4H6O6/c1-2-7-21(13-5-6-20-9-13)10-11-3-4-12(16)8-14(11)15(17,18)19;5-1(3(7)8)2(6)4(9)10/h3-4,8,13,20H,2,5-7,9-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;1-,2-/m01/s1
InChIKeyRYSREELYPBSZKX-TZXXFBNGSA-N
XLogP1.30
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921538
5-fluoro-2-[[propyl(pyrrolidin-3-yl)amino]methyl]benzonitrile
CID 63304215
N-[(4-chloro-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 114851223
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)piperidin-4-amine
CID 57428690
N-[(5-bromo-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300946
N-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperidin-3-amine
CID 63637857
N-[(2,5-difluorophenyl)methyl]-N-propylazetidin-3-amine
CID 66182006
N-[(2-bromo-4-fluorophenyl)methyl]-N-propylpiperidin-4-amine
CID 60806488
N-[(2-bromo-5-fluorophenyl)methyl]-N-propylpiperidin-3-amine
CID 63636123
but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine
CID 69064285
N-[(2-ethylphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300786
N-[(2-bromo-4-fluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 119932804

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine (CID 69067470) is (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine is CCCN(Cc1ccc(F)cc1C(F)(F)F)[C@H]1CCNC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine?
The InChIKey is RYSREELYPBSZKX-TZXXFBNGSA-N. The full InChI is InChI=1S/C15H20F4N2.C4H6O6/c1-2-7-21(13-5-6-20-9-13)10-11-3-4-12(16)8-14(11)15(17,18)19;5-1(3(7)8)2(6)4(9)10/h3-4,8,13,20H,2,5-7,9-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;1-,2-/m01/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine?
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine has a molecular weight of 454.42 g/mol, XLogP of 1.30, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine is sourced from PubChem (CID 69067470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).