7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C30H30F4N2O2 — CID 91608846

IUPAC7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H30F4N2O2/c1-2-19-3-5-20(6-4-19)21-7-9-22(10-8-21)23-11-14-27-28(17-23)38-16-15-36(27)29(37)35-26-13-12-24(31)18-25(26)30(32,33)34/h7-14,17-20H,2-6,15-16H2,1H3,(H,35,37)
InChIKeyNTXOXAATUQKPNE-UHFFFAOYSA-N
MW526.57 g/mol
LogP8.63
Rot. Bonds4

About 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 91608846) has the molecular formula C30H30F4N2O2 and a molecular weight of 526.57 g/mol. Its IUPAC name is 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID91608846
Molecular FormulaC30H30F4N2O2
Molecular Weight526.57 g/mol
Exact Mass526.22
IUPAC Name7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H30F4N2O2/c1-2-19-3-5-20(6-4-19)21-7-9-22(10-8-21)23-11-14-27-28(17-23)38-16-15-36(27)29(37)35-26-13-12-24(31)18-25(26)30(32,33)34/h7-14,17-20H,2-6,15-16H2,1H3,(H,35,37)
InChIKeyNTXOXAATUQKPNE-UHFFFAOYSA-N
XLogP8.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 91608846) is 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is NTXOXAATUQKPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N2O2/c1-2-19-3-5-20(6-4-19)21-7-9-22(10-8-21)23-11-14-27-28(17-23)38-16-15-36(27)29(37)35-26-13-12-24(31)18-25(26)30(32,33)34/h7-14,17-20H,2-6,15-16H2,1H3,(H,35,37).
What are the key properties of 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 8.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylcyclohexyl)phenyl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 91608846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).