[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone

C27H33N5O3 — CID 57331183

IUPAC[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)COc3ccccc3)N2)cc1)N1CCC(n2ccnn2)CC1
InChIInChI=1S/C27H33N5O3/c33-26(19-35-24-4-2-1-3-5-24)25-11-10-22(29-25)18-20-6-8-21(9-7-20)27(34)31-15-12-23(13-16-31)32-17-14-28-30-32/h1-9,14,17,22-23,25-26,29,33H,10-13,15-16,18-19H2/t22-,25+,26+/m0/s1
InChIKeyUFUBSOHBLLIJPI-HDYLNDSGSA-N
MW475.59 g/mol
LogP2.86
Rot. Bonds8

About [4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone

[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 57331183) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is [4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone
PubChem CID57331183
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)COc3ccccc3)N2)cc1)N1CCC(n2ccnn2)CC1
InChIInChI=1S/C27H33N5O3/c33-26(19-35-24-4-2-1-3-5-24)25-11-10-22(29-25)18-20-6-8-21(9-7-20)27(34)31-15-12-23(13-16-31)32-17-14-28-30-32/h1-9,14,17,22-23,25-26,29,33H,10-13,15-16,18-19H2/t22-,25+,26+/m0/s1
InChIKeyUFUBSOHBLLIJPI-HDYLNDSGSA-N
XLogP2.86
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 50997467
[4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone
CID 121151194
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
CID 67972238
pyridin-4-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150784
[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone
CID 86783548
2-(4-phenylphenoxy)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150913
6-[2-hydroxy-2-[4-[[5-(1-hydroxy-2-phenoxyethyl)pyrrolidin-2-yl]methyl]anilino]ethyl]-1H-pyrimidine-2,4-dione
CID 91199768
[4-(1,3-thiazol-2-yloxy)phenyl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150998
8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 77441310
[4-(4-methylphenyl)phenyl]-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877322
[4-(triazol-1-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121151178
3H-benzimidazol-5-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150916

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone (CID 57331183) is [4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone is O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)COc3ccccc3)N2)cc1)N1CCC(n2ccnn2)CC1.
What is the InChIKey of [4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is UFUBSOHBLLIJPI-HDYLNDSGSA-N. The full InChI is InChI=1S/C27H33N5O3/c33-26(19-35-24-4-2-1-3-5-24)25-11-10-22(29-25)18-20-6-8-21(9-7-20)27(34)31-15-12-23(13-16-31)32-17-14-28-30-32/h1-9,14,17,22-23,25-26,29,33H,10-13,15-16,18-19H2/t22-,25+,26+/m0/s1.
What are the key properties of [4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone?
[4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 475.59 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,5R)-5-[(1S)-1-hydroxy-2-phenoxyethyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 57331183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).