[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C27H27F3N2O3 — CID 156815202

IUPAC[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cn3)C2)c(CO)c1
InChIInChI=1S/C27H27F3N2O3/c1-17(2)22-5-3-4-6-25(22)35-21-8-9-23(19(13-21)16-33)18-11-12-32(15-18)26(34)24-10-7-20(14-31-24)27(28,29)30/h3-10,13-14,17-18,33H,11-12,15-16H2,1-2H3
InChIKeySJGFAJNLXJNZRK-UHFFFAOYSA-N
MW484.52 g/mol
LogP6.14
Rot. Bonds6

About [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 156815202) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID156815202
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cn3)C2)c(CO)c1
InChIInChI=1S/C27H27F3N2O3/c1-17(2)22-5-3-4-6-25(22)35-21-8-9-23(19(13-21)16-33)18-11-12-32(15-18)26(34)24-10-7-20(14-31-24)27(28,29)30/h3-10,13-14,17-18,33H,11-12,15-16H2,1-2H3
InChIKeySJGFAJNLXJNZRK-UHFFFAOYSA-N
XLogP6.14
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 156815202) is [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)c1ccccc1Oc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)cn3)C2)c(CO)c1.
What is the InChIKey of [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is SJGFAJNLXJNZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-17(2)22-5-3-4-6-25(22)35-21-8-9-23(19(13-21)16-33)18-11-12-32(15-18)26(34)24-10-7-20(14-31-24)27(28,29)30/h3-10,13-14,17-18,33H,11-12,15-16H2,1-2H3.
What are the key properties of [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 484.52 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 156815202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).