N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

C22H29ClN6O2 — CID 70894369

IUPACN-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESCC(=O)N1CCC(CNC(=O)N2CCCC2c2nnc(C)n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H29ClN6O2/c1-15-25-26-21(29(15)14-17-5-7-19(23)8-6-17)20-4-3-10-28(20)22(31)24-12-18-9-11-27(13-18)16(2)30/h5-8,18,20H,3-4,9-14H2,1-2H3,(H,24,31)
InChIKeyPUCHWUNWYDUSPV-UHFFFAOYSA-N
MW444.97 g/mol
LogP3.00
Rot. Bonds5

About N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (PubChem CID 70894369) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
PubChem CID70894369
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC NameN-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESCC(=O)N1CCC(CNC(=O)N2CCCC2c2nnc(C)n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H29ClN6O2/c1-15-25-26-21(29(15)14-17-5-7-19(23)8-6-17)20-4-3-10-28(20)22(31)24-12-18-9-11-27(13-18)16(2)30/h5-8,18,20H,3-4,9-14H2,1-2H3,(H,24,31)
InChIKeyPUCHWUNWYDUSPV-UHFFFAOYSA-N
XLogP3.00
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide
CID 53486842
(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide
CID 53486871
(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
CID 76583006
2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 70894428
tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
CID 159433170
(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 70894460
N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline
CID 68810977
1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
CID 92622788
2-(4-chlorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carboxamide
CID 112834890
(2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 94815509
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111440705
4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
CID 95180464

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (CID 70894369) is N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is CC(=O)N1CCC(CNC(=O)N2CCCC2c2nnc(C)n2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is PUCHWUNWYDUSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-15-25-26-21(29(15)14-17-5-7-19(23)8-6-17)20-4-3-10-28(20)22(31)24-12-18-9-11-27(13-18)16(2)30/h5-8,18,20H,3-4,9-14H2,1-2H3,(H,24,31).
What are the key properties of N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 444.97 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70894369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).