1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea

C20H22ClF3N4O3 — CID 163481062

IUPAC1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea
SMILESCCC1CCO[C@@H](COc2ccc(Cl)cc2NC(=O)Nc2cnc(C(F)(F)F)cn2)C1
InChIInChI=1S/C20H22ClF3N4O3/c1-2-12-5-6-30-14(7-12)11-31-16-4-3-13(21)8-15(16)27-19(29)28-18-10-25-17(9-26-18)20(22,23)24/h3-4,8-10,12,14H,2,5-7,11H2,1H3,(H2,26,27,28,29)/t12?,14-/m1/s1
InChIKeyCEOGBGKNWUTIFS-TYZXPVIJSA-N
MW458.87 g/mol
LogP5.38
Rot. Bonds6

About 1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea

1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea (PubChem CID 163481062) has the molecular formula C20H22ClF3N4O3 and a molecular weight of 458.87 g/mol. Its IUPAC name is 1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea
PubChem CID163481062
Molecular FormulaC20H22ClF3N4O3
Molecular Weight458.87 g/mol
Exact Mass458.13
IUPAC Name1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea
SMILESCCC1CCO[C@@H](COc2ccc(Cl)cc2NC(=O)Nc2cnc(C(F)(F)F)cn2)C1
InChIInChI=1S/C20H22ClF3N4O3/c1-2-12-5-6-30-14(7-12)11-31-16-4-3-13(21)8-15(16)27-19(29)28-18-10-25-17(9-26-18)20(22,23)24/h3-4,8-10,12,14H,2,5-7,11H2,1H3,(H2,26,27,28,29)/t12?,14-/m1/s1
InChIKeyCEOGBGKNWUTIFS-TYZXPVIJSA-N
XLogP5.38
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.87
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[5-bromo-4-methyl-2-[[(2S)-morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea;1-[5-chloro-2-(thiomorpholin-2-ylmethoxy)phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 69071396
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CID 143303789
1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 18449131
4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
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ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate
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3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea?
The IUPAC name of 1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea (CID 163481062) is 1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea.
What is the SMILES notation for 1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea?
The canonical SMILES for 1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea is CCC1CCO[C@@H](COc2ccc(Cl)cc2NC(=O)Nc2cnc(C(F)(F)F)cn2)C1.
What is the InChIKey of 1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea?
The InChIKey is CEOGBGKNWUTIFS-TYZXPVIJSA-N. The full InChI is InChI=1S/C20H22ClF3N4O3/c1-2-12-5-6-30-14(7-12)11-31-16-4-3-13(21)8-15(16)27-19(29)28-18-10-25-17(9-26-18)20(22,23)24/h3-4,8-10,12,14H,2,5-7,11H2,1H3,(H2,26,27,28,29)/t12?,14-/m1/s1.
What are the key properties of 1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea?
1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea has a molecular weight of 458.87 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[[(2R)-4-ethyloxan-2-yl]methoxy]phenyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea is sourced from PubChem (CID 163481062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).