4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid

C30H21ClF3N5O4 — CID 160910133

IUPAC4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)[C@H](Cc2ccccc2)n2ncc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)cc1
InChIInChI=1S/C30H21ClF3N5O4/c31-22-10-11-24(38-17-27(36-37-38)30(32,33)34)23(15-22)21-14-28(41)39(35-16-21)25(12-18-4-2-1-3-5-18)26(40)13-19-6-8-20(9-7-19)29(42)43/h1-11,14-17,25H,12-13H2,(H,42,43)/t25-/m0/s1
InChIKeySQQZIQDCHNIARG-VWLOTQADSA-N
MW607.98 g/mol
LogP5.46
Rot. Bonds9

About 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid

4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid (PubChem CID 160910133) has the molecular formula C30H21ClF3N5O4 and a molecular weight of 607.98 g/mol. Its IUPAC name is 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid
PubChem CID160910133
Molecular FormulaC30H21ClF3N5O4
Molecular Weight607.98 g/mol
Exact Mass607.12
IUPAC Name4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)[C@H](Cc2ccccc2)n2ncc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)cc1
InChIInChI=1S/C30H21ClF3N5O4/c31-22-10-11-24(38-17-27(36-37-38)30(32,33)34)23(15-22)21-14-28(41)39(35-16-21)25(12-18-4-2-1-3-5-18)26(40)13-19-6-8-20(9-7-19)29(42)43/h1-11,14-17,25H,12-13H2,(H,42,43)/t25-/m0/s1
InChIKeySQQZIQDCHNIARG-VWLOTQADSA-N
XLogP5.46
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.98
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid?
The IUPAC name of 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid (CID 160910133) is 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid is O=C(O)c1ccc(CC(=O)[C@H](Cc2ccccc2)n2ncc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)cc1.
What is the InChIKey of 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid?
The InChIKey is SQQZIQDCHNIARG-VWLOTQADSA-N. The full InChI is InChI=1S/C30H21ClF3N5O4/c31-22-10-11-24(38-17-27(36-37-38)30(32,33)34)23(15-22)21-14-28(41)39(35-16-21)25(12-18-4-2-1-3-5-18)26(40)13-19-6-8-20(9-7-19)29(42)43/h1-11,14-17,25H,12-13H2,(H,42,43)/t25-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid?
4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid has a molecular weight of 607.98 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyridazin-1-yl]-2-oxo-4-phenylbutyl]benzoic acid is sourced from PubChem (CID 160910133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).