4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid

C24H20ClF3N4O5 — CID 70701956

IUPAC4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C24H20ClF3N4O5/c25-19-8-5-15(12-18(19)24(26,27)28)32-23(36)31-14-3-6-16(7-4-14)37-17-9-11-29-20(13-17)22(35)30-10-1-2-21(33)34/h3-9,11-13H,1-2,10H2,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyARPOPTBHSCEKRP-UHFFFAOYSA-N
MW536.89 g/mol
LogP5.78
Rot. Bonds9

About 4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid

4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid (PubChem CID 70701956) has the molecular formula C24H20ClF3N4O5 and a molecular weight of 536.89 g/mol. Its IUPAC name is 4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid
PubChem CID70701956
Molecular FormulaC24H20ClF3N4O5
Molecular Weight536.89 g/mol
Exact Mass536.11
IUPAC Name4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C24H20ClF3N4O5/c25-19-8-5-15(12-18(19)24(26,27)28)32-23(36)31-14-3-6-16(7-4-14)37-17-9-11-29-20(13-17)22(35)30-10-1-2-21(33)34/h3-9,11-13H,1-2,10H2,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyARPOPTBHSCEKRP-UHFFFAOYSA-N
XLogP5.78
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid (CID 70701956) is 4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid?
The InChIKey is ARPOPTBHSCEKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5/c25-19-8-5-15(12-18(19)24(26,27)28)32-23(36)31-14-3-6-16(7-4-14)37-17-9-11-29-20(13-17)22(35)30-10-1-2-21(33)34/h3-9,11-13H,1-2,10H2,(H,30,35)(H,33,34)(H2,31,32,36).
What are the key properties of 4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid?
4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid has a molecular weight of 536.89 g/mol, XLogP of 5.78, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 70701956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).