N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid

C26H28F3N3O7S — CID 45138698

IUPACN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid
SMILESCc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=S(=O)(O)O
InChIInChI=1S/C26H26F3N3O3.H2O4S/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29;1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33);(H2,1,2,3,4)/t16-,17+;
InChIKeyDKWCDGBTDURLPZ-OKZTUQRJSA-N
MW583.59 g/mol
LogP5.17
Rot. Bonds5

About N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid

N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid (PubChem CID 45138698) has the molecular formula C26H28F3N3O7S and a molecular weight of 583.59 g/mol. Its IUPAC name is N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid.

Molecular Properties

Compound NameN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid
PubChem CID45138698
Molecular FormulaC26H28F3N3O7S
Molecular Weight583.59 g/mol
Exact Mass583.16
IUPAC NameN-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid
SMILESCc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=S(=O)(O)O
InChIInChI=1S/C26H26F3N3O3.H2O4S/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29;1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33);(H2,1,2,3,4)/t16-,17+;
InChIKeyDKWCDGBTDURLPZ-OKZTUQRJSA-N
XLogP5.17
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid?
The IUPAC name of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid (CID 45138698) is N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid.
What is the SMILES notation for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid?
The canonical SMILES for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid is Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=S(=O)(O)O.
What is the InChIKey of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid?
The InChIKey is DKWCDGBTDURLPZ-OKZTUQRJSA-N. The full InChI is InChI=1S/C26H26F3N3O3.H2O4S/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29;1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33);(H2,1,2,3,4)/t16-,17+;.
What are the key properties of N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid?
N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid has a molecular weight of 583.59 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;sulfuric acid is sourced from PubChem (CID 45138698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).