3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole

C23H33FN4O3 — CID 171144835

IUPAC3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
SMILESCOc1cc(OC)c(OC)cc1CN1CC(CF)C(c2nc(C3CCCCC3)n[nH]2)C1
InChIInChI=1S/C23H33FN4O3/c1-29-19-10-21(31-3)20(30-2)9-16(19)12-28-13-17(11-24)18(14-28)23-25-22(26-27-23)15-7-5-4-6-8-15/h9-10,15,17-18H,4-8,11-14H2,1-3H3,(H,25,26,27)
InChIKeyRRLIBNOTIWLXFI-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.06
Rot. Bonds8

About 3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole

3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole (PubChem CID 171144835) has the molecular formula C23H33FN4O3 and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
PubChem CID171144835
Molecular FormulaC23H33FN4O3
Molecular Weight432.54 g/mol
Exact Mass432.25
IUPAC Name3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
SMILESCOc1cc(OC)c(OC)cc1CN1CC(CF)C(c2nc(C3CCCCC3)n[nH]2)C1
InChIInChI=1S/C23H33FN4O3/c1-29-19-10-21(31-3)20(30-2)9-16(19)12-28-13-17(11-24)18(14-28)23-25-22(26-27-23)15-7-5-4-6-8-15/h9-10,15,17-18H,4-8,11-14H2,1-3H3,(H,25,26,27)
InChIKeyRRLIBNOTIWLXFI-UHFFFAOYSA-N
XLogP4.06
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
CID 171144896
4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine
CID 171141371
1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 171144881
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
CID 171141701
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 171141390
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 171141604
3-cyclopentyl-5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole
CID 104622352
4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane
CID 146070335
1-[(1R,2S)-2-methoxycyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1361065
3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
CID 45238720
1-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1126262
3-cyclohexyl-5-(methoxymethyl)-1H-1,2,4-triazole
CID 61337738

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole (CID 171144835) is 3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole is COc1cc(OC)c(OC)cc1CN1CC(CF)C(c2nc(C3CCCCC3)n[nH]2)C1.
What is the InChIKey of 3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole?
The InChIKey is RRLIBNOTIWLXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O3/c1-29-19-10-21(31-3)20(30-2)9-16(19)12-28-13-17(11-24)18(14-28)23-25-22(26-27-23)15-7-5-4-6-8-15/h9-10,15,17-18H,4-8,11-14H2,1-3H3,(H,25,26,27).
What are the key properties of 3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole?
3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole has a molecular weight of 432.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 171144835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).