N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one

C33H39ClF2N2O3 — CID 143713979

IUPACN-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one
SMILESCCCC(C(=O)N(C)Cc1ccccc1Cl)c1ccc(F)cc1.CCCC1(CCC)OC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C19H21ClFNO.C14H18FNO2/c1-3-6-17(14-9-11-16(21)12-10-14)19(23)22(2)13-15-7-4-5-8-18(15)20;1-3-7-14(8-4-2)11-9-10(15)5-6-12(11)16-13(17)18-14/h4-5,7-12,17H,3,6,13H2,1-2H3;5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyAHENMZZAWHDAHN-UHFFFAOYSA-N
MW585.14 g/mol
LogP9.20
Rot. Bonds10

About N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one

N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one (PubChem CID 143713979) has the molecular formula C33H39ClF2N2O3 and a molecular weight of 585.14 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one
PubChem CID143713979
Molecular FormulaC33H39ClF2N2O3
Molecular Weight585.14 g/mol
Exact Mass584.26
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one
SMILESCCCC(C(=O)N(C)Cc1ccccc1Cl)c1ccc(F)cc1.CCCC1(CCC)OC(=O)Nc2ccc(F)cc21
InChIInChI=1S/C19H21ClFNO.C14H18FNO2/c1-3-6-17(14-9-11-16(21)12-10-14)19(23)22(2)13-15-7-4-5-8-18(15)20;1-3-7-14(8-4-2)11-9-10(15)5-6-12(11)16-13(17)18-14/h4-5,7-12,17H,3,6,13H2,1-2H3;5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyAHENMZZAWHDAHN-UHFFFAOYSA-N
XLogP9.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.14
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one (CID 143713979) is N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one is CCCC(C(=O)N(C)Cc1ccccc1Cl)c1ccc(F)cc1.CCCC1(CCC)OC(=O)Nc2ccc(F)cc21.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one?
The InChIKey is AHENMZZAWHDAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO.C14H18FNO2/c1-3-6-17(14-9-11-16(21)12-10-14)19(23)22(2)13-15-7-4-5-8-18(15)20;1-3-7-14(8-4-2)11-9-10(15)5-6-12(11)16-13(17)18-14/h4-5,7-12,17H,3,6,13H2,1-2H3;5-6,9H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one?
N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one has a molecular weight of 585.14 g/mol, XLogP of 9.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-N-methylpentanamide;6-fluoro-4,4-dipropyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 143713979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).