4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide

C24H22F3N3O3 — CID 156814607

IUPAC4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(N3CCC(Oc4ccc(C(F)(F)F)cn4)C3)c(CO)c2)cc1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)19-6-8-22(29-12-19)33-20-9-10-30(13-20)21-7-5-17(11-18(21)14-31)15-1-3-16(4-2-15)23(28)32/h1-8,11-12,20,31H,9-10,13-14H2,(H2,28,32)
InChIKeyUDUJCXZFALNANT-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.02
Rot. Bonds6

About 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide

4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 156814607) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide
PubChem CID156814607
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(N3CCC(Oc4ccc(C(F)(F)F)cn4)C3)c(CO)c2)cc1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)19-6-8-22(29-12-19)33-20-9-10-30(13-20)21-7-5-17(11-18(21)14-31)15-1-3-16(4-2-15)23(28)32/h1-8,11-12,20,31H,9-10,13-14H2,(H2,28,32)
InChIKeyUDUJCXZFALNANT-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide?
The IUPAC name of 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide (CID 156814607) is 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide is NC(=O)c1ccc(-c2ccc(N3CCC(Oc4ccc(C(F)(F)F)cn4)C3)c(CO)c2)cc1.
What is the InChIKey of 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide?
The InChIKey is UDUJCXZFALNANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)19-6-8-22(29-12-19)33-20-9-10-30(13-20)21-7-5-17(11-18(21)14-31)15-1-3-16(4-2-15)23(28)32/h1-8,11-12,20,31H,9-10,13-14H2,(H2,28,32).
What are the key properties of 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide?
4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 457.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 156814607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).