2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide

C24H21ClF3N3O3 — CID 174579949

IUPAC2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCC1CN(c2ccc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3Cl)cn2)CCO1
InChIInChI=1S/C24H21ClF3N3O3/c1-15-14-31(11-12-33-15)21-10-7-17(13-29-21)30-23(32)20-4-2-3-19(22(20)25)16-5-8-18(9-6-16)34-24(26,27)28/h2-10,13,15H,11-12,14H2,1H3,(H,30,32)
InChIKeyMDMXSNHMLWWVJN-UHFFFAOYSA-N
MW491.90 g/mol
LogP5.78
Rot. Bonds5

About 2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide

2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 174579949) has the molecular formula C24H21ClF3N3O3 and a molecular weight of 491.90 g/mol. Its IUPAC name is 2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID174579949
Molecular FormulaC24H21ClF3N3O3
Molecular Weight491.90 g/mol
Exact Mass491.12
IUPAC Name2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCC1CN(c2ccc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3Cl)cn2)CCO1
InChIInChI=1S/C24H21ClF3N3O3/c1-15-14-31(11-12-33-15)21-10-7-17(13-29-21)30-23(32)20-4-2-3-19(22(20)25)16-5-8-18(9-6-16)34-24(26,27)28/h2-10,13,15H,11-12,14H2,1H3,(H,30,32)
InChIKeyMDMXSNHMLWWVJN-UHFFFAOYSA-N
XLogP5.78
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide (CID 174579949) is 2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide is CC1CN(c2ccc(NC(=O)c3cccc(-c4ccc(OC(F)(F)F)cc4)c3Cl)cn2)CCO1.
What is the InChIKey of 2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is MDMXSNHMLWWVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3/c1-15-14-31(11-12-33-15)21-10-7-17(13-29-21)30-23(32)20-4-2-3-19(22(20)25)16-5-8-18(9-6-16)34-24(26,27)28/h2-10,13,15H,11-12,14H2,1H3,(H,30,32).
What are the key properties of 2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 491.90 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-(2-methylmorpholin-4-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 174579949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).