methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

C29H27F2N5O3 — CID 45220720

IUPACmethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3ccc(F)c(F)c3)C2)nn1
InChIInChI=1S/C29H27F2N5O3/c1-39-29(38)25-18-36(34-33-25)22-15-26(35(17-22)16-19-12-13-23(30)24(31)14-19)28(37)32-27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,22,26-27H,15-17H2,1H3,(H,32,37)/t22-,26+/m1/s1
InChIKeyVZKNJNDCWCYDDK-GJZUVCINSA-N
MW531.56 g/mol
LogP4.06
Rot. Bonds8

About methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 45220720) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID45220720
Molecular FormulaC29H27F2N5O3
Molecular Weight531.56 g/mol
Exact Mass531.21
IUPAC Namemethyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3ccc(F)c(F)c3)C2)nn1
InChIInChI=1S/C29H27F2N5O3/c1-39-29(38)25-18-36(34-33-25)22-15-26(35(17-22)16-19-12-13-23(30)24(31)14-19)28(37)32-27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,22,26-27H,15-17H2,1H3,(H,32,37)/t22-,26+/m1/s1
InChIKeyVZKNJNDCWCYDDK-GJZUVCINSA-N
XLogP4.06
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 45238997
methyl 1-[(3R,5S)-1-(1-benzyl-4-piperidinyl)-5-({[3-(trifluoromethyl)benzyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate
CID 45233570
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CID 42457776
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CID 68265243
N-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methyltriazole-4-carboxamide
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Methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate
CID 118374817
Ethyl 1-(3-fluoro-4-(2-oxo-4-(2-phenylacetamido)pyridin-1(2H)-yl)butyl)-1H-1,2,3-triazole-4-carboxylate
CID 118622118
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CID 118632193

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 45220720) is methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3ccc(F)c(F)c3)C2)nn1.
What is the InChIKey of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is VZKNJNDCWCYDDK-GJZUVCINSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-39-29(38)25-18-36(34-33-25)22-15-26(35(17-22)16-19-12-13-23(30)24(31)14-19)28(37)32-27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,18,22,26-27H,15-17H2,1H3,(H,32,37)/t22-,26+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 531.56 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 45220720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).