methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate

C24H32FN5O3 — CID 56853041

IUPACmethyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(CC3CCCCC3)C2)nn1
InChIInChI=1S/C24H32FN5O3/c1-33-24(32)21-16-30(28-27-21)20-13-22(29(15-20)14-18-5-3-2-4-6-18)23(31)26-12-11-17-7-9-19(25)10-8-17/h7-10,16,18,20,22H,2-6,11-15H2,1H3,(H,26,31)/t20-,22-/m0/s1
InChIKeyWLDUXOHGFLUNDP-UNMCSNQZSA-N
MW457.55 g/mol
LogP2.76
Rot. Bonds8

About methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 56853041) has the molecular formula C24H32FN5O3 and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID56853041
Molecular FormulaC24H32FN5O3
Molecular Weight457.55 g/mol
Exact Mass457.25
IUPAC Namemethyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(CC3CCCCC3)C2)nn1
InChIInChI=1S/C24H32FN5O3/c1-33-24(32)21-16-30(28-27-21)20-13-22(29(15-20)14-18-5-3-2-4-6-18)23(31)26-12-11-17-7-9-19(25)10-8-17/h7-10,16,18,20,22H,2-6,11-15H2,1H3,(H,26,31)/t20-,22-/m0/s1
InChIKeyWLDUXOHGFLUNDP-UNMCSNQZSA-N
XLogP2.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 118754237
methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568
methyl 1-[(3S,5S)-5-(cycloheptylcarbamoyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56852405
methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42500577
methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26354940
methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(2-methylbut-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 91940681
methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26331857
methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(4-methoxycarbonylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56854823
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45211319
methyl 1-[(3S,5S)-5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171129774
methyl 1-[(3S,5S)-5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45179364

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 56853041) is methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(CC3CCCCC3)C2)nn1.
What is the InChIKey of methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is WLDUXOHGFLUNDP-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H32FN5O3/c1-33-24(32)21-16-30(28-27-21)20-13-22(29(15-20)14-18-5-3-2-4-6-18)23(31)26-12-11-17-7-9-19(25)10-8-17/h7-10,16,18,20,22H,2-6,11-15H2,1H3,(H,26,31)/t20-,22-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 56853041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).