N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide

C19H16F3N3O2 — CID 90553652

IUPACN-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O2/c1-23-17(26)16-7-3-2-5-13(16)6-4-12-24-18(27)25-15-10-8-14(9-11-15)19(20,21)22/h2-3,5,7-11H,12H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyCSGOYOJVCCJXBO-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.24
Rot. Bonds3

About N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide

N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide (PubChem CID 90553652) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide.

Molecular Properties

Compound NameN-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
PubChem CID90553652
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC NameN-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O2/c1-23-17(26)16-7-3-2-5-13(16)6-4-12-24-18(27)25-15-10-8-14(9-11-15)19(20,21)22/h2-3,5,7-11H,12H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyCSGOYOJVCCJXBO-UHFFFAOYSA-N
XLogP3.24
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide?
The IUPAC name of N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide (CID 90553652) is N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide.
What is the SMILES notation for N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide?
The canonical SMILES for N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide is CNC(=O)c1ccccc1C#CCNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide?
The InChIKey is CSGOYOJVCCJXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-23-17(26)16-7-3-2-5-13(16)6-4-12-24-18(27)25-15-10-8-14(9-11-15)19(20,21)22/h2-3,5,7-11H,12H2,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide?
N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide has a molecular weight of 375.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90553652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).