2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C30H29F3N2O4 — CID 58064582

IUPAC2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29F3N2O4/c31-30(32,33)24-3-1-2-4-25(24)34-29(38)35-15-16-39-27-18-23(13-14-26(27)35)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-28(36)37/h1-4,9-14,18-20H,5-8,15-17H2,(H,34,38)(H,36,37)
InChIKeyBVMLOBBNONPIAV-UHFFFAOYSA-N
MW538.57 g/mol
LogP7.55
Rot. Bonds5

About 2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064582) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064582
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Name2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H29F3N2O4/c31-30(32,33)24-3-1-2-4-25(24)34-29(38)35-15-16-39-27-18-23(13-14-26(27)35)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-28(36)37/h1-4,9-14,18-20H,5-8,15-17H2,(H,34,38)(H,36,37)
InChIKeyBVMLOBBNONPIAV-UHFFFAOYSA-N
XLogP7.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064582) is 2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is BVMLOBBNONPIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c31-30(32,33)24-3-1-2-4-25(24)34-29(38)35-15-16-39-27-18-23(13-14-26(27)35)22-11-9-21(10-12-22)20-7-5-19(6-8-20)17-28(36)37/h1-4,9-14,18-20H,5-8,15-17H2,(H,34,38)(H,36,37).
What are the key properties of 2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 538.57 g/mol, XLogP of 7.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).