4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide

C23H20ClF3N4O3 — CID 10217682

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H20ClF3N4O3/c1-13(2)29-21(32)20-12-17(9-10-28-20)34-16-6-3-14(4-7-16)30-22(33)31-15-5-8-19(24)18(11-15)23(25,26)27/h3-13H,1-2H3,(H,29,32)(H2,30,31,33)
InChIKeyPRLFUSISELQPTQ-UHFFFAOYSA-N
MW492.89 g/mol
LogP6.33
Rot. Bonds6

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide (PubChem CID 10217682) has the molecular formula C23H20ClF3N4O3 and a molecular weight of 492.89 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide
PubChem CID10217682
Molecular FormulaC23H20ClF3N4O3
Molecular Weight492.89 g/mol
Exact Mass492.12
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H20ClF3N4O3/c1-13(2)29-21(32)20-12-17(9-10-28-20)34-16-6-3-14(4-7-16)30-22(33)31-15-5-8-19(24)18(11-15)23(25,26)27/h3-13H,1-2H3,(H,29,32)(H2,30,31,33)
InChIKeyPRLFUSISELQPTQ-UHFFFAOYSA-N
XLogP6.33
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.89
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide (CID 10217682) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide is CC(C)NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide?
The InChIKey is PRLFUSISELQPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3/c1-13(2)29-21(32)20-12-17(9-10-28-20)34-16-6-3-14(4-7-16)30-22(33)31-15-5-8-19(24)18(11-15)23(25,26)27/h3-13H,1-2H3,(H,29,32)(H2,30,31,33).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide has a molecular weight of 492.89 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 10217682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).