[(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone

C24H24F3N3O4 — CID 70695968

IUPAC[(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@](O)(COc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24F3N3O4/c1-16-12-30(15-28-16)19-8-7-17(11-21(19)33-2)22(31)29-10-9-23(32,13-29)14-34-20-6-4-3-5-18(20)24(25,26)27/h3-8,11-12,15,32H,9-10,13-14H2,1-2H3/t23-/m1/s1
InChIKeyPFVGEBKBTKZMRD-HSZRJFAPSA-N
MW475.47 g/mol
LogP3.86
Rot. Bonds6

About [(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone

[(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone (PubChem CID 70695968) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
PubChem CID70695968
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name[(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@](O)(COc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24F3N3O4/c1-16-12-30(15-28-16)19-8-7-17(11-21(19)33-2)22(31)29-10-9-23(32,13-29)14-34-20-6-4-3-5-18(20)24(25,26)27/h3-8,11-12,15,32H,9-10,13-14H2,1-2H3/t23-/m1/s1
InChIKeyPFVGEBKBTKZMRD-HSZRJFAPSA-N
XLogP3.86
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 24781184
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[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
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CID 57465247
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N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
CID 146681132
N-[(3R)-5-chloro-2,3-dihydro-1-benzofuran-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 57404337
N-(3,3-diphenylpropyl)-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 72544408
[4-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 69937706

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone (CID 70695968) is [(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone is COc1cc(C(=O)N2CC[C@](O)(COc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1.
What is the InChIKey of [(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone?
The InChIKey is PFVGEBKBTKZMRD-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-16-12-30(15-28-16)19-8-7-17(11-21(19)33-2)22(31)29-10-9-23(32,13-29)14-34-20-6-4-3-5-18(20)24(25,26)27/h3-8,11-12,15,32H,9-10,13-14H2,1-2H3/t23-/m1/s1.
What are the key properties of [(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone?
[(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone has a molecular weight of 475.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone is sourced from PubChem (CID 70695968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).