4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide

C24H22F3N3O3 — CID 86298091

IUPAC4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CO)c(-c2ccnc(N3CCOCC3)c2)c1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)19-2-1-3-20(14-19)29-23(32)17-4-5-18(15-31)21(12-17)16-6-7-28-22(13-16)30-8-10-33-11-9-30/h1-7,12-14,31H,8-11,15H2,(H,29,32)
InChIKeyKHLFEDBCFCMGBK-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.35
Rot. Bonds5

About 4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide

4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 86298091) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID86298091
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CO)c(-c2ccnc(N3CCOCC3)c2)c1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)19-2-1-3-20(14-19)29-23(32)17-4-5-18(15-31)21(12-17)16-6-7-28-22(13-16)30-8-10-33-11-9-30/h1-7,12-14,31H,8-11,15H2,(H,29,32)
InChIKeyKHLFEDBCFCMGBK-UHFFFAOYSA-N
XLogP4.35
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 86298091) is 4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CO)c(-c2ccnc(N3CCOCC3)c2)c1.
What is the InChIKey of 4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KHLFEDBCFCMGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)19-2-1-3-20(14-19)29-23(32)17-4-5-18(15-31)21(12-17)16-6-7-28-22(13-16)30-8-10-33-11-9-30/h1-7,12-14,31H,8-11,15H2,(H,29,32).
What are the key properties of 4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 457.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(2-morpholin-4-yl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 86298091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).