(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine

C22H26FN5 — CID 45487925

IUPAC(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine
SMILESN[C@@H](CCN1CCC[C@H]1c1cn(-c2ccccc2)nn1)Cc1ccccc1F
InChIInChI=1S/C22H26FN5/c23-20-10-5-4-7-17(20)15-18(24)12-14-27-13-6-11-22(27)21-16-28(26-25-21)19-8-2-1-3-9-19/h1-5,7-10,16,18,22H,6,11-15,24H2/t18-,22-/m0/s1
InChIKeyIZYYZJKVGZQUHX-AVRDEDQJSA-N
MW379.48 g/mol
LogP3.50
Rot. Bonds7

About (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine

(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine (PubChem CID 45487925) has the molecular formula C22H26FN5 and a molecular weight of 379.48 g/mol. Its IUPAC name is (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine
PubChem CID45487925
Molecular FormulaC22H26FN5
Molecular Weight379.48 g/mol
Exact Mass379.22
IUPAC Name(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine
SMILESN[C@@H](CCN1CCC[C@H]1c1cn(-c2ccccc2)nn1)Cc1ccccc1F
InChIInChI=1S/C22H26FN5/c23-20-10-5-4-7-17(20)15-18(24)12-14-27-13-6-11-22(27)21-16-28(26-25-21)19-8-2-1-3-9-19/h1-5,7-10,16,18,22H,6,11-15,24H2/t18-,22-/m0/s1
InChIKeyIZYYZJKVGZQUHX-AVRDEDQJSA-N
XLogP3.50
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline
CID 16736644
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1-Benzyl-4-(4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219160
4-Phenyl-1-[(1-phenyltriazol-4-yl)methyl]piperidine
CID 44419066
1-[4-[(S)-(benzylamino)-cyclohexylmethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 69925414
(2R)-1-(1-pyridin-4-yltriazol-4-yl)-3-(2,4,5-trifluorophenyl)propan-2-amine
CID 142737231
3-(1-benzyl-1H-1,2,3-triazol-4-yl)aniline
CID 49837517
1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanamine
CID 16188374
4-phenyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,2,3,6-tetrahydropyridine
CID 44412458
(R)-1-(2-fluorophenyl)-4-((S)-2-(1-phenyl-1H-pyrazol-3-yl)pyrrolidin-1-yl)butan-2-amine
CID 45487911
1-{[1-(4-Fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-4-phenylpiperazine
CID 46228565
(2R)-4-(4-pyridin-4-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 92131131

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine?
The IUPAC name of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine (CID 45487925) is (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine.
What is the SMILES notation for (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine?
The canonical SMILES for (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine is N[C@@H](CCN1CCC[C@H]1c1cn(-c2ccccc2)nn1)Cc1ccccc1F.
What is the InChIKey of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine?
The InChIKey is IZYYZJKVGZQUHX-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H26FN5/c23-20-10-5-4-7-17(20)15-18(24)12-14-27-13-6-11-22(27)21-16-28(26-25-21)19-8-2-1-3-9-19/h1-5,7-10,16,18,22H,6,11-15,24H2/t18-,22-/m0/s1.
What are the key properties of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine?
(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine has a molecular weight of 379.48 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]butan-2-amine is sourced from PubChem (CID 45487925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).