7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C31H32F3N3O4 — CID 58577799

IUPAC7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CN(C(=O)Nc2ccccc2C(F)(F)F)c2ccc(-c3ccc(OC4CCC(C(C)=O)CC4)nc3)cc2O1
InChIInChI=1S/C31H32F3N3O4/c1-3-23-18-37(30(39)36-26-7-5-4-6-25(26)31(32,33)34)27-14-10-21(16-28(27)40-23)22-11-15-29(35-17-22)41-24-12-8-20(9-13-24)19(2)38/h4-7,10-11,14-17,20,23-24H,3,8-9,12-13,18H2,1-2H3,(H,36,39)
InChIKeyDECXDJLPPDYTHF-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.50
Rot. Bonds6

About 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577799) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58577799
Molecular FormulaC31H32F3N3O4
Molecular Weight567.61 g/mol
Exact Mass567.23
IUPAC Name7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CN(C(=O)Nc2ccccc2C(F)(F)F)c2ccc(-c3ccc(OC4CCC(C(C)=O)CC4)nc3)cc2O1
InChIInChI=1S/C31H32F3N3O4/c1-3-23-18-37(30(39)36-26-7-5-4-6-25(26)31(32,33)34)27-14-10-21(16-28(27)40-23)22-11-15-29(35-17-22)41-24-12-8-20(9-13-24)19(2)38/h4-7,10-11,14-17,20,23-24H,3,8-9,12-13,18H2,1-2H3,(H,36,39)
InChIKeyDECXDJLPPDYTHF-UHFFFAOYSA-N
XLogP7.50
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577799) is 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CN(C(=O)Nc2ccccc2C(F)(F)F)c2ccc(-c3ccc(OC4CCC(C(C)=O)CC4)nc3)cc2O1.
What is the InChIKey of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is DECXDJLPPDYTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-3-23-18-37(30(39)36-26-7-5-4-6-25(26)31(32,33)34)27-14-10-21(16-28(27)40-23)22-11-15-29(35-17-22)41-24-12-8-20(9-13-24)19(2)38/h4-7,10-11,14-17,20,23-24H,3,8-9,12-13,18H2,1-2H3,(H,36,39).
What are the key properties of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 567.61 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-2-ethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).