(3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid

C23H25F3N2O4 — CID 69057609

IUPAC(3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid
SMILESFC(F)(F)c1ccccc1CN(Cc1ccccc1)[C@H]1CCNC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H21F3N2.C4H4O4/c20-19(21,22)18-9-5-4-8-16(18)14-24(17-10-11-23-12-17)13-15-6-2-1-3-7-15;5-3(6)1-2-4(7)8/h1-9,17,23H,10-14H2;1-2H,(H,5,6)(H,7,8)/t17-;/m0./s1
InChIKeyCDVPHHFFPCDTLJ-LMOVPXPDSA-N
MW450.46 g/mol
LogP3.78
Rot. Bonds7

About (3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid

(3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid (PubChem CID 69057609) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is (3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid.

Molecular Properties

Compound Name(3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid
PubChem CID69057609
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name(3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid
SMILESFC(F)(F)c1ccccc1CN(Cc1ccccc1)[C@H]1CCNC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H21F3N2.C4H4O4/c20-19(21,22)18-9-5-4-8-16(18)14-24(17-10-11-23-12-17)13-15-6-2-1-3-7-15;5-3(6)1-2-4(7)8/h1-9,17,23H,10-14H2;1-2H,(H,5,6)(H,7,8)/t17-;/m0./s1
InChIKeyCDVPHHFFPCDTLJ-LMOVPXPDSA-N
XLogP3.78
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;(3S)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69061108
N-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69062877
but-2-enedioic acid;(3S)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpyrrolidin-3-amine
CID 69064285
(3S)-N-benzyl-N-ethylpyrrolidin-3-amine
CID 66569411
N-benzyl-N-ethylpyrrolidin-3-amine
CID 53410837
but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine
CID 69062038
but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 69059391
(3S)-N-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine
CID 71648784
N-(piperidin-4-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 119930125
N-benzyl-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921759
benzyl(piperidin-4-yl)carbamic acid
CID 54298382
6-(dibenzylamino)azepan-4-one
CID 122416944

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid?
The IUPAC name of (3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid (CID 69057609) is (3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid.
What is the SMILES notation for (3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid?
The canonical SMILES for (3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid is FC(F)(F)c1ccccc1CN(Cc1ccccc1)[C@H]1CCNC1.O=C(O)C=CC(=O)O.
What is the InChIKey of (3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid?
The InChIKey is CDVPHHFFPCDTLJ-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H21F3N2.C4H4O4/c20-19(21,22)18-9-5-4-8-16(18)14-24(17-10-11-23-12-17)13-15-6-2-1-3-7-15;5-3(6)1-2-4(7)8/h1-9,17,23H,10-14H2;1-2H,(H,5,6)(H,7,8)/t17-;/m0./s1.
What are the key properties of (3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid?
(3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid has a molecular weight of 450.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid is sourced from PubChem (CID 69057609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).