5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide

C24H22F3N3O3 — CID 156814539

IUPAC5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)17-7-9-21(29-13-17)33-18-10-11-30(14-18)20-8-6-16(12-19(20)23(28)32)22(31)15-4-2-1-3-5-15/h1-9,12-13,18,22,31H,10-11,14H2,(H2,28,32)/t18-,22?/m0/s1
InChIKeyMTZUZLVKUCJOOF-HXBUSHRASA-N
MW457.45 g/mol
LogP3.94
Rot. Bonds6

About 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide

5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide (PubChem CID 156814539) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
PubChem CID156814539
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)17-7-9-21(29-13-17)33-18-10-11-30(14-18)20-8-6-16(12-19(20)23(28)32)22(31)15-4-2-1-3-5-15/h1-9,12-13,18,22,31H,10-11,14H2,(H2,28,32)/t18-,22?/m0/s1
InChIKeyMTZUZLVKUCJOOF-HXBUSHRASA-N
XLogP3.94
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
The IUPAC name of 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide (CID 156814539) is 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
The canonical SMILES for 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide is NC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
The InChIKey is MTZUZLVKUCJOOF-HXBUSHRASA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)17-7-9-21(29-13-17)33-18-10-11-30(14-18)20-8-6-16(12-19(20)23(28)32)22(31)15-4-2-1-3-5-15/h1-9,12-13,18,22,31H,10-11,14H2,(H2,28,32)/t18-,22?/m0/s1.
What are the key properties of 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide?
5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide has a molecular weight of 457.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 156814539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).