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

C25H28F3N3O5 — CID 118721531

IUPAC2-[(5R)-4-[2-[3-(2,2-dimethylpropoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
SMILESCC(C)(C)COC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIInChI=1S/C25H28F3N3O5/c1-24(2,3)14-36-23(35)16-6-4-5-15(11-16)12-20(32)31-10-9-29-22-17(18(31)13-21(33)34)7-8-19(30-22)25(26,27)28/h4-8,11,18H,9-10,12-14H2,1-3H3,(H,29,30)(H,33,34)/t18-/m1/s1
InChIKeyRQTOIOULULFFJW-GOSISDBHSA-N
MW507.51 g/mol
LogP4.32
Rot. Bonds6

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

2-[(5R)-4-[2-[3-(2,2-dimethylpropoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid (PubChem CID 118721531) has the molecular formula C25H28F3N3O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-[(5R)-4-[2-[3-(2,2-dimethylpropoxycarbonyl)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-(2,2-dimethylpropoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
PubChem CID118721531
Molecular FormulaC25H28F3N3O5
Molecular Weight507.51 g/mol
Exact Mass507.20
IUPAC Name2-[(5R)-4-[2-[3-(2,2-dimethylpropoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
SMILESCC(C)(C)COC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIInChI=1S/C25H28F3N3O5/c1-24(2,3)14-36-23(35)16-6-4-5-15(11-16)12-20(32)31-10-9-29-22-17(18(31)13-21(33)34)7-8-19(30-22)25(26,27)28/h4-8,11,18H,9-10,12-14H2,1-3H3,(H,29,30)(H,33,34)/t18-/m1/s1
InChIKeyRQTOIOULULFFJW-GOSISDBHSA-N
XLogP4.32
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-4-[2-[3-(2,2-dimethylpropoxycarbonyl)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-(2,2-dimethylpropoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid (CID 118721531) is 2-[(5R)-4-[2-[3-(2,2-dimethylpropoxycarbonyl)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-(2,2-dimethylpropoxycarbonyl)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-(2,2-dimethylpropoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid is CC(C)(C)COC(=O)c1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1.
What is the InChIKey of 2-[(5R)-4-[2-[3-(2,2-dimethylpropoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
The InChIKey is RQTOIOULULFFJW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28F3N3O5/c1-24(2,3)14-36-23(35)16-6-4-5-15(11-16)12-20(32)31-10-9-29-22-17(18(31)13-21(33)34)7-8-19(30-22)25(26,27)28/h4-8,11,18H,9-10,12-14H2,1-3H3,(H,29,30)(H,33,34)/t18-/m1/s1.
What are the key properties of 2-[(5R)-4-[2-[3-(2,2-dimethylpropoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid?
2-[(5R)-4-[2-[3-(2,2-dimethylpropoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid has a molecular weight of 507.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-4-[2-[3-(2,2-dimethylpropoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid is sourced from PubChem (CID 118721531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).