(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C20H21F4N3O4 — CID 155832353

IUPAC(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccc(F)c1)N1CC[C@H](O)[C@@H]1Cc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN3O2.C2HF3O2/c19-15-3-1-2-14(10-15)12-21-18(24)22-9-6-17(23)16(22)11-13-4-7-20-8-5-13;3-2(4,5)1(6)7/h1-5,7-8,10,16-17,23H,6,9,11-12H2,(H,21,24);(H,6,7)/t16-,17-;/m0./s1
InChIKeyWWDGRXHKVGNLOI-QJHJCNPRSA-N
MW443.40 g/mol
LogP2.74
Rot. Bonds4

About (2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155832353) has the molecular formula C20H21F4N3O4 and a molecular weight of 443.40 g/mol. Its IUPAC name is (2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155832353
Molecular FormulaC20H21F4N3O4
Molecular Weight443.40 g/mol
Exact Mass443.15
IUPAC Name(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccc(F)c1)N1CC[C@H](O)[C@@H]1Cc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN3O2.C2HF3O2/c19-15-3-1-2-14(10-15)12-21-18(24)22-9-6-17(23)16(22)11-13-4-7-20-8-5-13;3-2(4,5)1(6)7/h1-5,7-8,10,16-17,23H,6,9,11-12H2,(H,21,24);(H,6,7)/t16-,17-;/m0./s1
InChIKeyWWDGRXHKVGNLOI-QJHJCNPRSA-N
XLogP2.74
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831230
(3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97392021
(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832259
1-[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155849684
N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155833299
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171673279
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 155875837
(2-fluorophenyl)-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391924
cyclopropyl-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470356
(3R,3aS,7aR)-3-(dimethylamino)-N-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155826901
1-[(3-fluorophenyl)methyl]-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
CID 156586147

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155832353) is (2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccc(F)c1)N1CC[C@H](O)[C@@H]1Cc1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WWDGRXHKVGNLOI-QJHJCNPRSA-N. The full InChI is InChI=1S/C18H20FN3O2.C2HF3O2/c19-15-3-1-2-14(10-15)12-21-18(24)22-9-6-17(23)16(22)11-13-4-7-20-8-5-13;3-2(4,5)1(6)7/h1-5,7-8,10,16-17,23H,6,9,11-12H2,(H,21,24);(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of (2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).