(2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

C19H17FN4O — CID 99986437

IUPAC(2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H17FN4O/c20-17-9-5-4-8-16(17)19(25)23-11-10-15(12-23)24-13-18(21-22-24)14-6-2-1-3-7-14/h1-9,13,15H,10-12H2/t15-/m0/s1
InChIKeyDZJKUBRMCXZADC-HNNXBMFYSA-N
MW336.37 g/mol
LogP3.17
Rot. Bonds3

About (2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

(2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 99986437) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is (2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID99986437
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name(2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H17FN4O/c20-17-9-5-4-8-16(17)19(25)23-11-10-15(12-23)24-13-18(21-22-24)14-6-2-1-3-7-14/h1-9,13,15H,10-12H2/t15-/m0/s1
InChIKeyDZJKUBRMCXZADC-HNNXBMFYSA-N
XLogP3.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2s,4s)-4-[4-(4-Fluorophenyl)-1,2,3-Triazol-1-Yl]-2-Pyrrolidin-1-Ylcarbonyl-Pyrrolidin-1-Yl]-4-Phenyl-Butan-1-One
CID 70789754
FNDR-20123 free base
CID 50991199
N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)-2-isopropylisoindolin-1-one
CID 11325594
1-(4-Fluorophenyl)-2-[4-(1-methyl-1H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811854
N-[(3R)-1-cyclobutylpyrrolidin-3-yl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 25122012
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide
CID 53378924
N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 56658415
N-methyl-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 56668800
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389637
N-ethyl-5-fluoro-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389884
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-fluorobenzamide
CID 71457817

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 99986437) is (2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is O=C(c1ccccc1F)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of (2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is DZJKUBRMCXZADC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17FN4O/c20-17-9-5-4-8-16(17)19(25)23-11-10-15(12-23)24-13-18(21-22-24)14-6-2-1-3-7-14/h1-9,13,15H,10-12H2/t15-/m0/s1.
What are the key properties of (2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
(2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 336.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99986437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).