[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid

C23H19ClF3N3O4 — CID 68683053

IUPAC[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H19ClF3N3O4/c24-20-6-5-15(12-19(20)23(25,26)27)30-21(31)7-4-14-2-1-3-17(10-14)34-18-8-9-28-16(11-18)13-29-22(32)33/h1-3,5-6,8-12,29H,4,7,13H2,(H,30,31)(H,32,33)
InChIKeyBVLKMDYKWGXYOG-UHFFFAOYSA-N
MW493.87 g/mol
LogP5.89
Rot. Bonds8

About [4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid

[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid (PubChem CID 68683053) has the molecular formula C23H19ClF3N3O4 and a molecular weight of 493.87 g/mol. Its IUPAC name is [4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid
PubChem CID68683053
Molecular FormulaC23H19ClF3N3O4
Molecular Weight493.87 g/mol
Exact Mass493.10
IUPAC Name[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C23H19ClF3N3O4/c24-20-6-5-15(12-19(20)23(25,26)27)30-21(31)7-4-14-2-1-3-17(10-14)34-18-8-9-28-16(11-18)13-29-22(32)33/h1-3,5-6,8-12,29H,4,7,13H2,(H,30,31)(H,32,33)
InChIKeyBVLKMDYKWGXYOG-UHFFFAOYSA-N
XLogP5.89
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2-amino-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674525
3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674463
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(2-methyl-2-oxidohydrazinyl)-4-pyridinyl]oxy]phenyl]propanamide
CID 163922153
3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674309
ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate
CID 11505171
3-[4-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]propanamide
CID 161401110
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide
CID 58674620
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(N'-diazenylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]propanamide
CID 171927080
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide
CID 11539894
3-[3-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanamide
CID 162582215
4-[2-chloro-4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674310
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 58674582

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid?
The IUPAC name of [4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid (CID 68683053) is [4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid?
The canonical SMILES for [4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid is O=C(O)NCc1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of [4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid?
The InChIKey is BVLKMDYKWGXYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O4/c24-20-6-5-15(12-19(20)23(25,26)27)30-21(31)7-4-14-2-1-3-17(10-14)34-18-8-9-28-16(11-18)13-29-22(32)33/h1-3,5-6,8-12,29H,4,7,13H2,(H,30,31)(H,32,33).
What are the key properties of [4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid?
[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid has a molecular weight of 493.87 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 68683053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).