5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide

C23H27ClF3N3O3 — CID 90151131

IUPAC5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C23H27ClF3N3O3/c1-4-30(16-5-7-33-8-6-16)20-11-15(24)10-17(14(20)3)21(31)28-12-18-19(23(25,26)27)9-13(2)29-22(18)32/h9-11,16H,4-8,12H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyBWWZEWOPGPLTQI-UHFFFAOYSA-N
MW485.93 g/mol
LogP4.60
Rot. Bonds6

About 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide

5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide (PubChem CID 90151131) has the molecular formula C23H27ClF3N3O3 and a molecular weight of 485.93 g/mol. Its IUPAC name is 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide
PubChem CID90151131
Molecular FormulaC23H27ClF3N3O3
Molecular Weight485.93 g/mol
Exact Mass485.17
IUPAC Name5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C23H27ClF3N3O3/c1-4-30(16-5-7-33-8-6-16)20-11-15(24)10-17(14(20)3)21(31)28-12-18-19(23(25,26)27)9-13(2)29-22(18)32/h9-11,16H,4-8,12H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyBWWZEWOPGPLTQI-UHFFFAOYSA-N
XLogP4.60
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide?
The IUPAC name of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide (CID 90151131) is 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide.
What is the SMILES notation for 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide?
The canonical SMILES for 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide is CCN(c1cc(Cl)cc(C(=O)NCc2c(C(F)(F)F)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide?
The InChIKey is BWWZEWOPGPLTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N3O3/c1-4-30(16-5-7-33-8-6-16)20-11-15(24)10-17(14(20)3)21(31)28-12-18-19(23(25,26)27)9-13(2)29-22(18)32/h9-11,16H,4-8,12H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide?
5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide has a molecular weight of 485.93 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]benzamide is sourced from PubChem (CID 90151131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).