3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid

C25H21ClF3N3O5 — CID 58674554

IUPAC3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C25H21ClF3N3O5/c26-20-6-5-16(13-19(20)25(27,28)29)32-22(33)7-4-15-2-1-3-17(12-15)37-18-8-10-30-21(14-18)24(36)31-11-9-23(34)35/h1-3,5-6,8,10,12-14H,4,7,9,11H2,(H,31,36)(H,32,33)(H,34,35)
InChIKeyHXACKNAMQDMACK-UHFFFAOYSA-N
MW535.91 g/mol
LogP5.32
Rot. Bonds10

About 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid

3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 58674554) has the molecular formula C25H21ClF3N3O5 and a molecular weight of 535.91 g/mol. Its IUPAC name is 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID58674554
Molecular FormulaC25H21ClF3N3O5
Molecular Weight535.91 g/mol
Exact Mass535.11
IUPAC Name3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C25H21ClF3N3O5/c26-20-6-5-16(13-19(20)25(27,28)29)32-22(33)7-4-15-2-1-3-17(12-15)37-18-8-10-30-21(14-18)24(36)31-11-9-23(34)35/h1-3,5-6,8,10,12-14H,4,7,9,11H2,(H,31,36)(H,32,33)(H,34,35)
InChIKeyHXACKNAMQDMACK-UHFFFAOYSA-N
XLogP5.32
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.91
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid (CID 58674554) is 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is HXACKNAMQDMACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O5/c26-20-6-5-16(13-19(20)25(27,28)29)32-22(33)7-4-15-2-1-3-17(12-15)37-18-8-10-30-21(14-18)24(36)31-11-9-23(34)35/h1-3,5-6,8,10,12-14H,4,7,9,11H2,(H,31,36)(H,32,33)(H,34,35).
What are the key properties of 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid?
3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 535.91 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58674554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).