[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid

C34H42ClF4NO5 — CID 145191861

About [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid

[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid (PubChem CID 145191861) has the molecular formula C34H42ClF4NO5 and a molecular weight of 656.16 g/mol. Its IUPAC name is [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid.

Molecular Properties

• Compound Name: [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid
• PubChem CID: 145191861
• Molecular Formula: C34H42ClF4NO5
• Molecular Weight: 656.16 g/mol
• Exact Mass: 655.27
• IUPAC Name: [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid
• SMILES: CC1CCC(C(=O)N2COc3c(Cl)cc(C(F)(F)F)cc3C2)(C2CC2)OC1.CCC[C@H](c1ccc(F)c(C(=O)O)c1)C(C)CC
• InChI: InChI=1S/C19H21ClF3NO3.C15H21FO2/c1-11-4-5-18(27-9-11,13-2-3-13)17(25)24-8-12-6-14(19(21,22)23)7-15(20)16(12)26-10-24;1-4-6-12(10(3)5-2)11-7-8-14(16)13(9-11)15(17)18/h6-7,11,13H,2-5,8-10H2,1H3;7-10,12H,4-6H2,1-3H3,(H,17,18)/t;10?,12-/m.0/s1
• InChIKey: SNNJQMUJUPUQSA-SXZISBMQSA-N
• XLogP: 9.09
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.16
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid?

The IUPAC name of [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid (CID 145191861) is [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid.

What is the SMILES notation for [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid?

The canonical SMILES for [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid is CC1CCC(C(=O)N2COc3c(Cl)cc(C(F)(F)F)cc3C2)(C2CC2)OC1.CCC[C@H](c1ccc(F)c(C(=O)O)c1)C(C)CC.

What is the InChIKey of [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid?

The InChIKey is SNNJQMUJUPUQSA-SXZISBMQSA-N. The full InChI is InChI=1S/C19H21ClF3NO3.C15H21FO2/c1-11-4-5-18(27-9-11,13-2-3-13)17(25)24-8-12-6-14(19(21,22)23)7-15(20)16(12)26-10-24;1-4-6-12(10(3)5-2)11-7-8-14(16)13(9-11)15(17)18/h6-7,11,13H,2-5,8-10H2,1H3;7-10,12H,4-6H2,1-3H3,(H,17,18)/t;10?,12-/m.0/s1.

What are the key properties of [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid?

[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid has a molecular weight of 656.16 g/mol, XLogP of 9.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid is sourced from PubChem (CID 145191861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).