2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid

C32H33F3N2O5 — CID 150384691

IUPAC2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid
SMILESCCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C2(CC(=O)O)CC2)ccc1C(F)(F)F
InChIInChI=1S/C32H33F3N2O5/c1-4-20-14-22(41-18-23-17-37(3)26-7-5-6-8-27(26)42-23)13-19(2)29(20)30(40)36-25-15-21(9-10-24(25)32(33,34)35)31(11-12-31)16-28(38)39/h5-10,13-15,23H,4,11-12,16-18H2,1-3H3,(H,36,40)(H,38,39)/t23-/m0/s1
InChIKeyHALLOKLZSGRBBF-QHCPKHFHSA-N
MW582.62 g/mol
LogP6.61
Rot. Bonds9

About 2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid

2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid (PubChem CID 150384691) has the molecular formula C32H33F3N2O5 and a molecular weight of 582.62 g/mol. Its IUPAC name is 2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid
PubChem CID150384691
Molecular FormulaC32H33F3N2O5
Molecular Weight582.62 g/mol
Exact Mass582.23
IUPAC Name2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid
SMILESCCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C2(CC(=O)O)CC2)ccc1C(F)(F)F
InChIInChI=1S/C32H33F3N2O5/c1-4-20-14-22(41-18-23-17-37(3)26-7-5-6-8-27(26)42-23)13-19(2)29(20)30(40)36-25-15-21(9-10-24(25)32(33,34)35)31(11-12-31)16-28(38)39/h5-10,13-15,23H,4,11-12,16-18H2,1-3H3,(H,36,40)(H,38,39)/t23-/m0/s1
InChIKeyHALLOKLZSGRBBF-QHCPKHFHSA-N
XLogP6.61
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid (CID 150384691) is 2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid is CCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C2(CC(=O)O)CC2)ccc1C(F)(F)F.
What is the InChIKey of 2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid?
The InChIKey is HALLOKLZSGRBBF-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H33F3N2O5/c1-4-20-14-22(41-18-23-17-37(3)26-7-5-6-8-27(26)42-23)13-19(2)29(20)30(40)36-25-15-21(9-10-24(25)32(33,34)35)31(11-12-31)16-28(38)39/h5-10,13-15,23H,4,11-12,16-18H2,1-3H3,(H,36,40)(H,38,39)/t23-/m0/s1.
What are the key properties of 2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid?
2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid has a molecular weight of 582.62 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 150384691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).