4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea

C23H29F3N4O2S — CID 142378951

IUPAC4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN1CCOCC1.O=C(Nc1ccc(SN2CCCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3OS.C5H11NO/c19-18(20,21)13-3-5-14(6-4-13)22-17(25)23-15-7-9-16(10-8-15)26-24-11-1-2-12-24;1-6-2-4-7-5-3-6/h3-10H,1-2,11-12H2,(H2,22,23,25);2-5H2,1H3
InChIKeyONGDZNKPXHXZPP-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.40
Rot. Bonds4

About 4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea

4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 142378951) has the molecular formula C23H29F3N4O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID142378951
Molecular FormulaC23H29F3N4O2S
Molecular Weight482.57 g/mol
Exact Mass482.20
IUPAC Name4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN1CCOCC1.O=C(Nc1ccc(SN2CCCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3OS.C5H11NO/c19-18(20,21)13-3-5-14(6-4-13)22-17(25)23-15-7-9-16(10-8-15)26-24-11-1-2-12-24;1-6-2-4-7-5-3-6/h3-10H,1-2,11-12H2,(H2,22,23,25);2-5H2,1H3
InChIKeyONGDZNKPXHXZPP-UHFFFAOYSA-N
XLogP5.40
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 135144041
formamide;1-methylpiperidin-4-ol;N-(4-pyrrolidin-1-ylsulfanylphenyl)-4-(trifluoromethyl)aniline
CID 142378959
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
1-[4-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46889204
2-(2-morpholin-4-ylethylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108994837
1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea
CID 135231531
1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25015205
3-[acetyl(2-morpholin-4-ylethyl)amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113117766
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741
1-[4-(1-morpholin-4-ylethenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158434163
1-morpholin-4-yl-2-[4-(trifluoromethyl)anilino]propan-1-one
CID 43084708

Frequently Asked Questions

What is the IUPAC name of 4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 142378951) is 4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea is CN1CCOCC1.O=C(Nc1ccc(SN2CCCC2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is ONGDZNKPXHXZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS.C5H11NO/c19-18(20,21)13-3-5-14(6-4-13)22-17(25)23-15-7-9-16(10-8-15)26-24-11-1-2-12-24;1-6-2-4-7-5-3-6/h3-10H,1-2,11-12H2,(H2,22,23,25);2-5H2,1H3.
What are the key properties of 4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 482.57 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142378951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).