4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

C28H28ClF3N4O4 — CID 58674676

IUPAC4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
SMILESO=C(CCc1ccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H28ClF3N4O4/c29-24-7-4-20(17-23(24)28(30,31)32)35-26(37)8-3-19-1-5-21(6-2-19)40-22-9-10-33-25(18-22)27(38)34-11-12-36-13-15-39-16-14-36/h1-2,4-7,9-10,17-18H,3,8,11-16H2,(H,34,38)(H,35,37)
InChIKeyPTTPCQYZPNRCKB-UHFFFAOYSA-N
MW577.00 g/mol
LogP5.18
Rot. Bonds10

About 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 58674676) has the molecular formula C28H28ClF3N4O4 and a molecular weight of 577.00 g/mol. Its IUPAC name is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
PubChem CID58674676
Molecular FormulaC28H28ClF3N4O4
Molecular Weight577.00 g/mol
Exact Mass576.18
IUPAC Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
SMILESO=C(CCc1ccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H28ClF3N4O4/c29-24-7-4-20(17-23(24)28(30,31)32)35-26(37)8-3-19-1-5-21(6-2-19)40-22-9-10-33-25(18-22)27(38)34-11-12-36-13-15-39-16-14-36/h1-2,4-7,9-10,17-18H,3,8,11-16H2,(H,34,38)(H,35,37)
InChIKeyPTTPCQYZPNRCKB-UHFFFAOYSA-N
XLogP5.18
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.00
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (CID 58674676) is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is O=C(CCc1ccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
The InChIKey is PTTPCQYZPNRCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N4O4/c29-24-7-4-20(17-23(24)28(30,31)32)35-26(37)8-3-19-1-5-21(6-2-19)40-22-9-10-33-25(18-22)27(38)34-11-12-36-13-15-39-16-14-36/h1-2,4-7,9-10,17-18H,3,8,11-16H2,(H,34,38)(H,35,37).
What are the key properties of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 577.00 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 58674676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).