1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one

C23H21ClF3N3O3 — CID 155148517

IUPAC1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(Oc2ccc(NC(O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H21ClF3N3O3/c1-13(2)21(31)20-12-17(9-10-28-20)33-16-6-3-14(4-7-16)29-22(32)30-15-5-8-19(24)18(11-15)23(25,26)27/h3-13,22,29-30,32H,1-2H3
InChIKeyKSLCXQCSXBJFBN-UHFFFAOYSA-N
MW479.89 g/mol
LogP6.18
Rot. Bonds8

About 1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one

1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one (PubChem CID 155148517) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is 1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one
PubChem CID155148517
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Name1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cc(Oc2ccc(NC(O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C23H21ClF3N3O3/c1-13(2)21(31)20-12-17(9-10-28-20)33-16-6-3-14(4-7-16)29-22(32)30-15-5-8-19(24)18(11-15)23(25,26)27/h3-13,22,29-30,32H,1-2H3
InChIKeyKSLCXQCSXBJFBN-UHFFFAOYSA-N
XLogP6.18
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.89
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(1-phenylethylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 74538902
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[(4-fluorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566552
[4-[[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]carbamoyl]phenyl] acetate
CID 86566578
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one (CID 155148517) is 1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one is CC(C)C(=O)c1cc(Oc2ccc(NC(O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one?
The InChIKey is KSLCXQCSXBJFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-13(2)21(31)20-12-17(9-10-28-20)33-16-6-3-14(4-7-16)29-22(32)30-15-5-8-19(24)18(11-15)23(25,26)27/h3-13,22,29-30,32H,1-2H3.
What are the key properties of 1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one?
1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one has a molecular weight of 479.89 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one is sourced from PubChem (CID 155148517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).