(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H20ClFN4O5 — CID 66714986

IUPAC(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc(OC[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H20ClFN4O5/c26-20-13-15(5-10-21(20)27)23(32)28-17-6-8-18(9-7-17)36-14-16(25(34)35)11-12-31-24(33)19-3-1-2-4-22(19)29-30-31/h1-10,13,16H,11-12,14H2,(H,28,32)(H,34,35)/t16-/m0/s1
InChIKeyJKPXIHMFEZXOID-INIZCTEOSA-N
MW510.91 g/mol
LogP4.01
Rot. Bonds9

About (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66714986) has the molecular formula C25H20ClFN4O5 and a molecular weight of 510.91 g/mol. Its IUPAC name is (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66714986
Molecular FormulaC25H20ClFN4O5
Molecular Weight510.91 g/mol
Exact Mass510.11
IUPAC Name(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc(OC[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H20ClFN4O5/c26-20-13-15(5-10-21(20)27)23(32)28-17-6-8-18(9-7-17)36-14-16(25(34)35)11-12-31-24(33)19-3-1-2-4-22(19)29-30-31/h1-10,13,16H,11-12,14H2,(H,28,32)(H,34,35)/t16-/m0/s1
InChIKeyJKPXIHMFEZXOID-INIZCTEOSA-N
XLogP4.01
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.91
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66714986) is (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(Nc1ccc(OC[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is JKPXIHMFEZXOID-INIZCTEOSA-N. The full InChI is InChI=1S/C25H20ClFN4O5/c26-20-13-15(5-10-21(20)27)23(32)28-17-6-8-18(9-7-17)36-14-16(25(34)35)11-12-31-24(33)19-3-1-2-4-22(19)29-30-31/h1-10,13,16H,11-12,14H2,(H,28,32)(H,34,35)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 510.91 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66714986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).