N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide

C22H24ClN5O3 — CID 26648109

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1
InChIInChI=1S/C22H24ClN5O3/c1-30-16-6-8-21(31-2)17(11-16)19-4-3-9-27(19)12-22(29)26-18-10-15(23)5-7-20(18)28-14-24-13-25-28/h5-8,10-11,13-14,19H,3-4,9,12H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKeyHUFHEAFSAFLGMA-IBGZPJMESA-N
MW441.92 g/mol
LogP3.71
Rot. Bonds7

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide (PubChem CID 26648109) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
PubChem CID26648109
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1
InChIInChI=1S/C22H24ClN5O3/c1-30-16-6-8-21(31-2)17(11-16)19-4-3-9-27(19)12-22(29)26-18-10-15(23)5-7-20(18)28-14-24-13-25-28/h5-8,10-11,13-14,19H,3-4,9,12H2,1-2H3,(H,26,29)/t19-/m0/s1
InChIKeyHUFHEAFSAFLGMA-IBGZPJMESA-N
XLogP3.71
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831667
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 8686385
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583209
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 43001142
N-(5-chloro-2-methoxyphenyl)-3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 55482977
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 46802191
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040
N-(2-chloro-4-fluorophenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 16566283
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 35041428
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 18200362
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8831486
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8831276

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide (CID 26648109) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide is COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide?
The InChIKey is HUFHEAFSAFLGMA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-30-16-6-8-21(31-2)17(11-16)19-4-3-9-27(19)12-22(29)26-18-10-15(23)5-7-20(18)28-14-24-13-25-28/h5-8,10-11,13-14,19H,3-4,9,12H2,1-2H3,(H,26,29)/t19-/m0/s1.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide has a molecular weight of 441.92 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 26648109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).