[(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C24H25ClN4O2 — CID 56944676

IUPAC[(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCOc1ccc(-c2ccc(-c3cnnn3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)c(Cl)c1
InChIInChI=1S/C24H25ClN4O2/c1-31-20-8-9-21(22(25)12-20)17-2-4-18(5-3-17)23-13-26-27-29(23)15-16-10-11-28(14-16)24(30)19-6-7-19/h2-5,8-9,12-13,16,19H,6-7,10-11,14-15H2,1H3/t16-/m1/s1
InChIKeyNFGFKSUTRFKGKR-MRXNPFEDSA-N
MW436.94 g/mol
LogP4.53
Rot. Bonds6

About [(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 56944676) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is [(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID56944676
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name[(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCOc1ccc(-c2ccc(-c3cnnn3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)c(Cl)c1
InChIInChI=1S/C24H25ClN4O2/c1-31-20-8-9-21(22(25)12-20)17-2-4-18(5-3-17)23-13-26-27-29(23)15-16-10-11-28(14-16)24(30)19-6-7-19/h2-5,8-9,12-13,16,19H,6-7,10-11,14-15H2,1H3/t16-/m1/s1
InChIKeyNFGFKSUTRFKGKR-MRXNPFEDSA-N
XLogP4.53
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one
CID 57415407
cyclopropyl-[3-[[2-[4-(2,4-dichlorophenyl)phenyl]-5-methylimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 56943711
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944298
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-6-methylpyrimidin-4-one
CID 57415528
cyclopropyl-[(3R)-3-[[2-[4-(2,4-dichlorophenyl)phenyl]imidazo[4,5-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 71007960
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
CID 66579520
[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147673
[(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183434
cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579696
cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944098
[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579362
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 56944676) is [(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is COc1ccc(-c2ccc(-c3cnnn3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)c(Cl)c1.
What is the InChIKey of [(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is NFGFKSUTRFKGKR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-31-20-8-9-21(22(25)12-20)17-2-4-18(5-3-17)23-13-26-27-29(23)15-16-10-11-28(14-16)24(30)19-6-7-19/h2-5,8-9,12-13,16,19H,6-7,10-11,14-15H2,1H3/t16-/m1/s1.
What are the key properties of [(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 436.94 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[5-[4-(2-chloro-4-methoxyphenyl)phenyl]triazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 56944676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).