N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide

C21H15ClF3N5O2 — CID 11539894

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide
SMILESO=C(CCc1cccc(Oc2ncnc3nc[nH]c23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H15ClF3N5O2/c22-16-6-5-13(9-15(16)21(23,24)25)30-17(31)7-4-12-2-1-3-14(8-12)32-20-18-19(27-10-26-18)28-11-29-20/h1-3,5-6,8-11H,4,7H2,(H,30,31)(H,26,27,28,29)
InChIKeyXDHSWFANQMVOHE-UHFFFAOYSA-N
MW461.83 g/mol
LogP5.39
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide (PubChem CID 11539894) has the molecular formula C21H15ClF3N5O2 and a molecular weight of 461.83 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide
PubChem CID11539894
Molecular FormulaC21H15ClF3N5O2
Molecular Weight461.83 g/mol
Exact Mass461.09
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide
SMILESO=C(CCc1cccc(Oc2ncnc3nc[nH]c23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H15ClF3N5O2/c22-16-6-5-13(9-15(16)21(23,24)25)30-17(31)7-4-12-2-1-3-14(8-12)32-20-18-19(27-10-26-18)28-11-29-20/h1-3,5-6,8-11H,4,7H2,(H,30,31)(H,26,27,28,29)
InChIKeyXDHSWFANQMVOHE-UHFFFAOYSA-N
XLogP5.39
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.83
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(2-amino-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674525
[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid
CID 68683053
3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674309
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(2-methyl-2-oxidohydrazinyl)-4-pyridinyl]oxy]phenyl]propanamide
CID 163922153
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-(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
ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate
CID 11505171
3-[3-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanamide
CID 162582215
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
4-[2-chloro-4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674310
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea
CID 118720154

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide (CID 11539894) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide is O=C(CCc1cccc(Oc2ncnc3nc[nH]c23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide?
The InChIKey is XDHSWFANQMVOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O2/c22-16-6-5-13(9-15(16)21(23,24)25)30-17(31)7-4-12-2-1-3-14(8-12)32-20-18-19(27-10-26-18)28-11-29-20/h1-3,5-6,8-11H,4,7H2,(H,30,31)(H,26,27,28,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide has a molecular weight of 461.83 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide is sourced from PubChem (CID 11539894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).