N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide

C31H36F3N3O3 — CID 11753250

IUPACN-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1CN(CCOc2cc(NC(=O)c3ccc(-c4ncccc4C(F)(F)F)cc3)ccc2C(C)(C)C)CC(C)O1
InChIInChI=1S/C31H36F3N3O3/c1-20-18-37(19-21(2)40-20)15-16-39-27-17-24(12-13-25(27)30(3,4)5)36-29(38)23-10-8-22(9-11-23)28-26(31(32,33)34)7-6-14-35-28/h6-14,17,20-21H,15-16,18-19H2,1-5H3,(H,36,38)
InChIKeyAWGYMITVGCTRBZ-UHFFFAOYSA-N
MW555.64 g/mol
LogP6.81
Rot. Bonds7

About N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide

N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 11753250) has the molecular formula C31H36F3N3O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID11753250
Molecular FormulaC31H36F3N3O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC NameN-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1CN(CCOc2cc(NC(=O)c3ccc(-c4ncccc4C(F)(F)F)cc3)ccc2C(C)(C)C)CC(C)O1
InChIInChI=1S/C31H36F3N3O3/c1-20-18-37(19-21(2)40-20)15-16-39-27-17-24(12-13-25(27)30(3,4)5)36-29(38)23-10-8-22(9-11-23)28-26(31(32,33)34)7-6-14-35-28/h6-14,17,20-21H,15-16,18-19H2,1-5H3,(H,36,38)
InChIKeyAWGYMITVGCTRBZ-UHFFFAOYSA-N
XLogP6.81
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide (CID 11753250) is N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide is CC1CN(CCOc2cc(NC(=O)c3ccc(-c4ncccc4C(F)(F)F)cc3)ccc2C(C)(C)C)CC(C)O1.
What is the InChIKey of N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is AWGYMITVGCTRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O3/c1-20-18-37(19-21(2)40-20)15-16-39-27-17-24(12-13-25(27)30(3,4)5)36-29(38)23-10-8-22(9-11-23)28-26(31(32,33)34)7-6-14-35-28/h6-14,17,20-21H,15-16,18-19H2,1-5H3,(H,36,38).
What are the key properties of N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide?
N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 555.64 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 11753250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).