N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide

C23H20ClF3N4O2 — CID 118528999

IUPACN-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
SMILESCC(/N=C(\CNc1cccc(=O)[nH]1)NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1Cl
InChIInChI=1S/C23H20ClF3N4O2/c1-14(17-5-2-3-6-18(17)24)29-20(13-28-19-7-4-8-21(32)30-19)31-22(33)15-9-11-16(12-10-15)23(25,26)27/h2-12,14H,13H2,1H3,(H2,28,30,32)(H,29,31,33)
InChIKeyCMTNLSQDEVRVHD-UHFFFAOYSA-N
MW476.89 g/mol
LogP5.05
Rot. Bonds6

About N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide

N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 118528999) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID118528999
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC NameN-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
SMILESCC(/N=C(\CNc1cccc(=O)[nH]1)NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1Cl
InChIInChI=1S/C23H20ClF3N4O2/c1-14(17-5-2-3-6-18(17)24)29-20(13-28-19-7-4-8-21(32)30-19)31-22(33)15-9-11-16(12-10-15)23(25,26)27/h2-12,14H,13H2,1H3,(H2,28,30,32)(H,29,31,33)
InChIKeyCMTNLSQDEVRVHD-UHFFFAOYSA-N
XLogP5.05
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide (CID 118528999) is N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide is CC(/N=C(\CNc1cccc(=O)[nH]1)NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1Cl.
What is the InChIKey of N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is CMTNLSQDEVRVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c1-14(17-5-2-3-6-18(17)24)29-20(13-28-19-7-4-8-21(32)30-19)31-22(33)15-9-11-16(12-10-15)23(25,26)27/h2-12,14H,13H2,1H3,(H2,28,30,32)(H,29,31,33).
What are the key properties of N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 476.89 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118528999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).