2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

C24H28F3N3O4 — CID 91827365

IUPAC2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
SMILESCC(C)CCOc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIInChI=1S/C24H28F3N3O4/c1-15(2)8-11-34-17-5-3-4-16(12-17)13-21(31)30-10-9-28-23-18(19(30)14-22(32)33)6-7-20(29-23)24(25,26)27/h3-7,12,15,19H,8-11,13-14H2,1-2H3,(H,28,29)(H,32,33)/t19-/m1/s1
InChIKeyDFAPMGLBHDJMNX-LJQANCHMSA-N
MW479.50 g/mol
LogP4.54
Rot. Bonds8

About 2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid (PubChem CID 91827365) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
PubChem CID91827365
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
SMILESCC(C)CCOc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIInChI=1S/C24H28F3N3O4/c1-15(2)8-11-34-17-5-3-4-16(12-17)13-21(31)30-10-9-28-23-18(19(30)14-22(32)33)6-7-20(29-23)24(25,26)27/h3-7,12,15,19H,8-11,13-14H2,1-2H3,(H,28,29)(H,32,33)/t19-/m1/s1
InChIKeyDFAPMGLBHDJMNX-LJQANCHMSA-N
XLogP4.54
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid 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 2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The IUPAC name of 2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid (CID 91827365) is 2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid is CC(C)CCOc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1.
What is the InChIKey of 2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The InChIKey is DFAPMGLBHDJMNX-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-15(2)8-11-34-17-5-3-4-16(12-17)13-21(31)30-10-9-28-23-18(19(30)14-22(32)33)6-7-20(29-23)24(25,26)27/h3-7,12,15,19H,8-11,13-14H2,1-2H3,(H,28,29)(H,32,33)/t19-/m1/s1.
What are the key properties of 2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid has a molecular weight of 479.50 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-4-[2-[3-(3-methylbutoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid is sourced from PubChem (CID 91827365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).