3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid

C20H18F3N3O5 — CID 118721526

IUPAC3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H18F3N3O5/c21-20(22,23)15-5-4-13-14(10-17(28)29)26(7-6-24-18(13)25-15)16(27)9-11-2-1-3-12(8-11)19(30)31/h1-5,8,14H,6-7,9-10H2,(H,24,25)(H,28,29)(H,30,31)/t14-/m1/s1
InChIKeyBUUHEMAERBFGQP-CQSZACIVSA-N
MW437.37 g/mol
LogP2.81
Rot. Bonds5

About 3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid

3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid (PubChem CID 118721526) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is 3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid
PubChem CID118721526
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H18F3N3O5/c21-20(22,23)15-5-4-13-14(10-17(28)29)26(7-6-24-18(13)25-15)16(27)9-11-2-1-3-12(8-11)19(30)31/h1-5,8,14H,6-7,9-10H2,(H,24,25)(H,28,29)(H,30,31)/t14-/m1/s1
InChIKeyBUUHEMAERBFGQP-CQSZACIVSA-N
XLogP2.81
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid (CID 118721526) is 3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid is O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid?
The InChIKey is BUUHEMAERBFGQP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c21-20(22,23)15-5-4-13-14(10-17(28)29)26(7-6-24-18(13)25-15)16(27)9-11-2-1-3-12(8-11)19(30)31/h1-5,8,14H,6-7,9-10H2,(H,24,25)(H,28,29)(H,30,31)/t14-/m1/s1.
What are the key properties of 3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid?
3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid has a molecular weight of 437.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 118721526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).