3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

C21H15ClF4N4O3 — CID 67452026

IUPAC3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ncccc1Oc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-17(3-2-8-28-18)33-12-5-7-16(15(23)10-12)30-20(32)29-11-4-6-14(22)13(9-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
InChIKeyDHKIKHKEDYKSJJ-UHFFFAOYSA-N
MW482.82 g/mol
LogP5.69
Rot. Bonds5

About 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 67452026) has the molecular formula C21H15ClF4N4O3 and a molecular weight of 482.82 g/mol. Its IUPAC name is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID67452026
Molecular FormulaC21H15ClF4N4O3
Molecular Weight482.82 g/mol
Exact Mass482.08
IUPAC Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ncccc1Oc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-17(3-2-8-28-18)33-12-5-7-16(15(23)10-12)30-20(32)29-11-4-6-14(22)13(9-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
InChIKeyDHKIKHKEDYKSJJ-UHFFFAOYSA-N
XLogP5.69
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.82
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 67452026) is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1ncccc1Oc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is DHKIKHKEDYKSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-17(3-2-8-28-18)33-12-5-7-16(15(23)10-12)30-20(32)29-11-4-6-14(22)13(9-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32).
What are the key properties of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 482.82 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 67452026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).