N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid

C24H23F3N4O4 — CID 71295829

IUPACN-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccncc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2.C2HF3O2/c1-15(2)24-21(27)18-4-3-5-20(14-18)26-22(28)25-19-8-6-16(7-9-19)17-10-12-23-13-11-17;3-2(4,5)1(6)7/h3-15H,1-2H3,(H,24,27)(H2,25,26,28);(H,6,7)
InChIKeyBCEFVSPBADQXTN-UHFFFAOYSA-N
MW488.47 g/mol
LogP5.16
Rot. Bonds5

About N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid

N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 71295829) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID71295829
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC NameN-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccncc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4O2.C2HF3O2/c1-15(2)24-21(27)18-4-3-5-20(14-18)26-22(28)25-19-8-6-16(7-9-19)17-10-12-23-13-11-17;3-2(4,5)1(6)7/h3-15H,1-2H3,(H,24,27)(H2,25,26,28);(H,6,7)
InChIKeyBCEFVSPBADQXTN-UHFFFAOYSA-N
XLogP5.16
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid (CID 71295829) is N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccncc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BCEFVSPBADQXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.C2HF3O2/c1-15(2)24-21(27)18-4-3-5-20(14-18)26-22(28)25-19-8-6-16(7-9-19)17-10-12-23-13-11-17;3-2(4,5)1(6)7/h3-15H,1-2H3,(H,24,27)(H2,25,26,28);(H,6,7).
What are the key properties of N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid?
N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 488.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[(4-pyridin-4-ylphenyl)carbamoylamino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71295829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).