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

C31H31F3N2O5 — CID 25192306

IUPAC1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C2(C(=O)O)CC2)ccc1C(F)(F)F
InChIInChI=1S/C31H31F3N2O5/c1-4-19-14-21(40-17-22-16-36(3)25-7-5-6-8-26(25)41-22)13-18(2)27(19)28(37)35-24-15-20(30(11-12-30)29(38)39)9-10-23(24)31(32,33)34/h5-10,13-15,22H,4,11-12,16-17H2,1-3H3,(H,35,37)(H,38,39)/t22-/m0/s1
InChIKeyQUTRGIFKJWTIDI-QFIPXVFZSA-N
MW568.59 g/mol
LogP6.22
Rot. Bonds8

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

1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 25192306) has the molecular formula C31H31F3N2O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is 1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID25192306
Molecular FormulaC31H31F3N2O5
Molecular Weight568.59 g/mol
Exact Mass568.22
IUPAC Name1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C2(C(=O)O)CC2)ccc1C(F)(F)F
InChIInChI=1S/C31H31F3N2O5/c1-4-19-14-21(40-17-22-16-36(3)25-7-5-6-8-26(25)41-22)13-18(2)27(19)28(37)35-24-15-20(30(11-12-30)29(38)39)9-10-23(24)31(32,33)34/h5-10,13-15,22H,4,11-12,16-17H2,1-3H3,(H,35,37)(H,38,39)/t22-/m0/s1
InChIKeyQUTRGIFKJWTIDI-QFIPXVFZSA-N
XLogP6.22
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 25192306) is 1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is CCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C2(C(=O)O)CC2)ccc1C(F)(F)F.
What is the InChIKey of 1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QUTRGIFKJWTIDI-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H31F3N2O5/c1-4-19-14-21(40-17-22-16-36(3)25-7-5-6-8-26(25)41-22)13-18(2)27(19)28(37)35-24-15-20(30(11-12-30)29(38)39)9-10-23(24)31(32,33)34/h5-10,13-15,22H,4,11-12,16-17H2,1-3H3,(H,35,37)(H,38,39)/t22-/m0/s1.
What are the key properties of 1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 568.59 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-ethyl-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 25192306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).