N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide

C27H38F3N3O4 — CID 71286345

IUPACN-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)CC)C3CCCCC3)cc21
InChIInChI=1S/C27H38F3N3O4/c1-6-17(3)33(18-11-9-8-10-12-18)24(35)19-15-21-22(16-20(19)27(28,29)30)37-26(4,5)25(36)32(21)14-13-31-23(34)7-2/h15-18H,6-14H2,1-5H3,(H,31,34)
InChIKeyGNKXZWJHCPMXQF-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.31
Rot. Bonds8

About N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide

N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide (PubChem CID 71286345) has the molecular formula C27H38F3N3O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
PubChem CID71286345
Molecular FormulaC27H38F3N3O4
Molecular Weight525.61 g/mol
Exact Mass525.28
IUPAC NameN-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)CC)C3CCCCC3)cc21
InChIInChI=1S/C27H38F3N3O4/c1-6-17(3)33(18-11-9-8-10-12-18)24(35)19-15-21-22(16-20(19)27(28,29)30)37-26(4,5)25(36)32(21)14-13-31-23(34)7-2/h15-18H,6-14H2,1-5H3,(H,31,34)
InChIKeyGNKXZWJHCPMXQF-UHFFFAOYSA-N
XLogP5.31
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide (CID 71286345) is N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide is CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)CC)C3CCCCC3)cc21.
What is the InChIKey of N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide?
The InChIKey is GNKXZWJHCPMXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N3O4/c1-6-17(3)33(18-11-9-8-10-12-18)24(35)19-15-21-22(16-20(19)27(28,29)30)37-26(4,5)25(36)32(21)14-13-31-23(34)7-2/h15-18H,6-14H2,1-5H3,(H,31,34).
What are the key properties of N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide?
N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-cyclohexyl-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 71286345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).