N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide

C14H15F2N5O — CID 136585664

IUPACN-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ncn[nH]1)Nc1c(F)cccc1F
InChIInChI=1S/C14H15F2N5O/c15-9-3-1-4-10(16)13(9)19-12(22)7-21-6-2-5-11(21)14-17-8-18-20-14/h1,3-4,8,11H,2,5-7H2,(H,19,22)(H,17,18,20)/t11-/m0/s1
InChIKeyFCVOTXBCPLXKGA-NSHDSACASA-N
MW307.30 g/mol
LogP1.86
Rot. Bonds4

About N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide

N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide (PubChem CID 136585664) has the molecular formula C14H15F2N5O and a molecular weight of 307.30 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide
PubChem CID136585664
Molecular FormulaC14H15F2N5O
Molecular Weight307.30 g/mol
Exact Mass307.12
IUPAC NameN-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ncn[nH]1)Nc1c(F)cccc1F
InChIInChI=1S/C14H15F2N5O/c15-9-3-1-4-10(16)13(9)19-12(22)7-21-6-2-5-11(21)14-17-8-18-20-14/h1,3-4,8,11H,2,5-7H2,(H,19,22)(H,17,18,20)/t11-/m0/s1
InChIKeyFCVOTXBCPLXKGA-NSHDSACASA-N
XLogP1.86
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethylphenyl)-2-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide
CID 126799165
1-[(2,6-difluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine
CID 128994066
1-(2-fluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanol
CID 146139052
N-[(2-fluorophenyl)methyl]-N-methyl-2-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide
CID 129380474
N-(1-thiophen-2-ylethyl)-2-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide
CID 132971145
N-butyl-2-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide
CID 97253484
N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150835
N-(2,6-difluorophenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102788937
N-(2,6-dimethylphenyl)-2-[(2S)-2-phenylpyrrolidin-1-yl]acetamide
CID 41448251
N-(2,6-difluorophenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110865261
(3-chloro-2-fluorophenyl)-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129398214
2-(2-cyanopiperazin-1-yl)-N-(2,6-difluorophenyl)acetamide
CID 79085859

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide (CID 136585664) is N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide is O=C(CN1CCC[C@H]1c1ncn[nH]1)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is FCVOTXBCPLXKGA-NSHDSACASA-N. The full InChI is InChI=1S/C14H15F2N5O/c15-9-3-1-4-10(16)13(9)19-12(22)7-21-6-2-5-11(21)14-17-8-18-20-14/h1,3-4,8,11H,2,5-7H2,(H,19,22)(H,17,18,20)/t11-/m0/s1.
What are the key properties of N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide?
N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 307.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 136585664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).