(2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide

C16H18FN5O2 — CID 120965538

IUPAC(2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1c(CC(=O)N2C[C@H](F)C[C@H]2C(N)=O)nnn1-c1ccccc1
InChIInChI=1S/C16H18FN5O2/c1-10-13(19-20-22(10)12-5-3-2-4-6-12)8-15(23)21-9-11(17)7-14(21)16(18)24/h2-6,11,14H,7-9H2,1H3,(H2,18,24)/t11-,14+/m1/s1
InChIKeyJAGSAPAHJDMJJH-RISCZKNCSA-N
MW331.35 g/mol
LogP0.54
Rot. Bonds4

About (2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 120965538) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID120965538
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name(2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1c(CC(=O)N2C[C@H](F)C[C@H]2C(N)=O)nnn1-c1ccccc1
InChIInChI=1S/C16H18FN5O2/c1-10-13(19-20-22(10)12-5-3-2-4-6-12)8-15(23)21-9-11(17)7-14(21)16(18)24/h2-6,11,14H,7-9H2,1H3,(H2,18,24)/t11-,14+/m1/s1
InChIKeyJAGSAPAHJDMJJH-RISCZKNCSA-N
XLogP0.54
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylpiperazin-1-yl)-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 71877360
1-[(2R)-2,4-dimethylpiperazin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 97066772
1-(3-methylmorpholin-4-yl)-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 56819557
cis-(1S,3R)-3-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676507
cis-(1R,3S)-3-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678634
1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169260
(2S,4R)-1-(3,3-diphenylpropanoyl)-4-fluoropyrrolidine-2-carboxamide
CID 120965340
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 119540826
2-[(2R)-4-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 125132186
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 125135379
3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119259005
(3R)-3-methyl-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 129470085

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 120965538) is (2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide is Cc1c(CC(=O)N2C[C@H](F)C[C@H]2C(N)=O)nnn1-c1ccccc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is JAGSAPAHJDMJJH-RISCZKNCSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-10-13(19-20-22(10)12-5-3-2-4-6-12)8-15(23)21-9-11(17)7-14(21)16(18)24/h2-6,11,14H,7-9H2,1H3,(H2,18,24)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 120965538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).