N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C25H26F3N5O2 — CID 10184624

IUPACN-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)C(=O)NCCCNc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C25H26F3N5O2/c1-33(2)24(35)30-15-5-14-29-22-13-12-19(16-31-22)32-23(34)21-7-4-3-6-20(21)17-8-10-18(11-9-17)25(26,27)28/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,29,31)(H,30,35)(H,32,34)
InChIKeyKIJXISKXTSTFGQ-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.09
Rot. Bonds8

About N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10184624) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID10184624
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC NameN-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)C(=O)NCCCNc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C25H26F3N5O2/c1-33(2)24(35)30-15-5-14-29-22-13-12-19(16-31-22)32-23(34)21-7-4-3-6-20(21)17-8-10-18(11-9-17)25(26,27)28/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,29,31)(H,30,35)(H,32,34)
InChIKeyKIJXISKXTSTFGQ-UHFFFAOYSA-N
XLogP5.09
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 10184624) is N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide is CN(C)C(=O)NCCCNc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KIJXISKXTSTFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-33(2)24(35)30-15-5-14-29-22-13-12-19(16-31-22)32-23(34)21-7-4-3-6-20(21)17-8-10-18(11-9-17)25(26,27)28/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,29,31)(H,30,35)(H,32,34).
What are the key properties of N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 485.51 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(dimethylcarbamoylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10184624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).