4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide

C21H15ClF4N4O4 — CID 90815080

IUPAC4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc(NC(=O)NOc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ccn1
InChIInChI=1S/C21H15ClF4N4O4/c22-15-3-2-13(9-14(15)21(24,25)26)34-30-20(32)29-12-1-4-18(16(23)8-12)33-10-11-5-6-28-17(7-11)19(27)31/h1-9H,10H2,(H2,27,31)(H2,29,30,32)
InChIKeyLXBYTKDGFJUGQN-UHFFFAOYSA-N
MW498.82 g/mol
LogP4.69
Rot. Bonds7

About 4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide

4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide (PubChem CID 90815080) has the molecular formula C21H15ClF4N4O4 and a molecular weight of 498.82 g/mol. Its IUPAC name is 4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide
PubChem CID90815080
Molecular FormulaC21H15ClF4N4O4
Molecular Weight498.82 g/mol
Exact Mass498.07
IUPAC Name4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc(NC(=O)NOc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ccn1
InChIInChI=1S/C21H15ClF4N4O4/c22-15-3-2-13(9-14(15)21(24,25)26)34-30-20(32)29-12-1-4-18(16(23)8-12)33-10-11-5-6-28-17(7-11)19(27)31/h1-9H,10H2,(H2,27,31)(H2,29,30,32)
InChIKeyLXBYTKDGFJUGQN-UHFFFAOYSA-N
XLogP4.69
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.82
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide;trifluoromethanesulfonic acid
CID 71511492
4-[[4-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-1,2,4-triazin-5-yl]phenoxy]methyl]pyridine-2-carboxamide
CID 91395317
4-[[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)phenoxy]methyl]pyridine-2-carboxamide
CID 91252221
4-[[2-[4-fluoro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxymethyl]pyridine-2-carboxamide
CID 91027068
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143453790
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86567563
4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
CID 91236442
2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide
CID 141458307
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 170149340
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-3-methylpyridine-2-carboxamide
CID 68810251
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127046168
4-[[6-(3-chloro-4-fluorophenoxy)-2-fluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 167370790

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide (CID 90815080) is 4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide is NC(=O)c1cc(COc2ccc(NC(=O)NOc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ccn1.
What is the InChIKey of 4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide?
The InChIKey is LXBYTKDGFJUGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N4O4/c22-15-3-2-13(9-14(15)21(24,25)26)34-30-20(32)29-12-1-4-18(16(23)8-12)33-10-11-5-6-28-17(7-11)19(27)31/h1-9H,10H2,(H2,27,31)(H2,29,30,32).
What are the key properties of 4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide?
4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide has a molecular weight of 498.82 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 90815080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).