[(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate

C28H27F3N2O7 — CID 54198169

IUPAC[(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate
SMILESCOc1ccc2cc(OC)c(C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c3ccc(OC(=O)C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C28H27F3N2O7/c1-37-20-10-7-17-14-24(38-2)21(13-18(17)12-20)26(35)40-23-4-3-11-32-15-22(23)33-25(34)16-5-8-19(9-6-16)39-27(36)28(29,30)31/h5-10,12-14,22-23,32H,3-4,11,15H2,1-2H3,(H,33,34)/t22-,23-/m1/s1
InChIKeyPNIOIWSZMBOSFB-DHIUTWEWSA-N
MW560.53 g/mol
LogP4.03
Rot. Bonds7

About [(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate

[(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate (PubChem CID 54198169) has the molecular formula C28H27F3N2O7 and a molecular weight of 560.53 g/mol. Its IUPAC name is [(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate
PubChem CID54198169
Molecular FormulaC28H27F3N2O7
Molecular Weight560.53 g/mol
Exact Mass560.18
IUPAC Name[(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate
SMILESCOc1ccc2cc(OC)c(C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c3ccc(OC(=O)C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C28H27F3N2O7/c1-37-20-10-7-17-14-24(38-2)21(13-18(17)12-20)26(35)40-23-4-3-11-32-15-22(23)33-25(34)16-5-8-19(9-6-16)39-27(36)28(29,30)31/h5-10,12-14,22-23,32H,3-4,11,15H2,1-2H3,(H,33,34)/t22-,23-/m1/s1
InChIKeyPNIOIWSZMBOSFB-DHIUTWEWSA-N
XLogP4.03
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate?
The IUPAC name of [(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate (CID 54198169) is [(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for [(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate?
The canonical SMILES for [(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate is COc1ccc2cc(OC)c(C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c3ccc(OC(=O)C(F)(F)F)cc3)cc2c1.
What is the InChIKey of [(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate?
The InChIKey is PNIOIWSZMBOSFB-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H27F3N2O7/c1-37-20-10-7-17-14-24(38-2)21(13-18(17)12-20)26(35)40-23-4-3-11-32-15-22(23)33-25(34)16-5-8-19(9-6-16)39-27(36)28(29,30)31/h5-10,12-14,22-23,32H,3-4,11,15H2,1-2H3,(H,33,34)/t22-,23-/m1/s1.
What are the key properties of [(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate?
[(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate has a molecular weight of 560.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[4-(2,2,2-trifluoroacetyl)oxybenzoyl]amino]azepan-4-yl] 3,7-dimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 54198169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).