N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide

C18H14ClF3N2O3 — CID 44550049

IUPACN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2(C(F)(F)F)OC(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C18H14ClF3N2O3/c1-10-3-2-4-11(7-10)15(25)23-9-17(18(20,21)22)13-8-12(19)5-6-14(13)24-16(26)27-17/h2-8H,9H2,1H3,(H,23,25)(H,24,26)
InChIKeyLHUFNHXNZDUMLT-UHFFFAOYSA-N
MW398.77 g/mol
LogP4.40
Rot. Bonds3

About N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide

N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide (PubChem CID 44550049) has the molecular formula C18H14ClF3N2O3 and a molecular weight of 398.77 g/mol. Its IUPAC name is N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide
PubChem CID44550049
Molecular FormulaC18H14ClF3N2O3
Molecular Weight398.77 g/mol
Exact Mass398.06
IUPAC NameN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2(C(F)(F)F)OC(=O)Nc3ccc(Cl)cc32)c1
InChIInChI=1S/C18H14ClF3N2O3/c1-10-3-2-4-11(7-10)15(25)23-9-17(18(20,21)22)13-8-12(19)5-6-14(13)24-16(26)27-17/h2-8H,9H2,1H3,(H,23,25)(H,24,26)
InChIKeyLHUFNHXNZDUMLT-UHFFFAOYSA-N
XLogP4.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide (CID 44550049) is N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC2(C(F)(F)F)OC(=O)Nc3ccc(Cl)cc32)c1.
What is the InChIKey of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide?
The InChIKey is LHUFNHXNZDUMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3/c1-10-3-2-4-11(7-10)15(25)23-9-17(18(20,21)22)13-8-12(19)5-6-14(13)24-16(26)27-17/h2-8H,9H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide?
N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide has a molecular weight of 398.77 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 44550049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).