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

C24H31F3N4O2S — CID 142378907

IUPAC1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(O)CC1.O=C(Nc1ccc(SN2CCCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3OS.C6H13NO/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;1-7-4-2-6(8)3-5-7/h3-10H,1-2,11-12H2,(H2,22,23,25);6,8H,2-5H2,1H3
InChIKeyFFKHCXQVACTFQO-UHFFFAOYSA-N
MW496.60 g/mol
LogP5.53
Rot. Bonds4

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

1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 142378907) has the molecular formula C24H31F3N4O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is 1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID142378907
Molecular FormulaC24H31F3N4O2S
Molecular Weight496.60 g/mol
Exact Mass496.21
IUPAC Name1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(O)CC1.O=C(Nc1ccc(SN2CCCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3OS.C6H13NO/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;1-7-4-2-6(8)3-5-7/h3-10H,1-2,11-12H2,(H2,22,23,25);6,8H,2-5H2,1H3
InChIKeyFFKHCXQVACTFQO-UHFFFAOYSA-N
XLogP5.53
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 142378907) is 1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea is CN1CCC(O)CC1.O=C(Nc1ccc(SN2CCCC2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is FFKHCXQVACTFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS.C6H13NO/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;1-7-4-2-6(8)3-5-7/h3-10H,1-2,11-12H2,(H2,22,23,25);6,8H,2-5H2,1H3.
What are the key properties of 1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 496.60 g/mol, XLogP of 5.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidin-4-ol;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142378907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).