1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C18H19F3N4O2S — CID 89143382

IUPAC1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(Sc2cccnc2)CC1
InChIInChI=1S/C18H19F3N4O2S/c19-18(20,21)27-15-5-3-13(4-6-15)23-17(26)24-14-7-10-25(11-8-14)28-16-2-1-9-22-12-16/h1-6,9,12,14H,7-8,10-11H2,(H2,23,24,26)
InChIKeyGYMDEFAJGZRSIY-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.27
Rot. Bonds5

About 1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 89143382) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID89143382
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(Sc2cccnc2)CC1
InChIInChI=1S/C18H19F3N4O2S/c19-18(20,21)27-15-5-3-13(4-6-15)23-17(26)24-14-7-10-25(11-8-14)28-16-2-1-9-22-12-16/h1-6,9,12,14H,7-8,10-11H2,(H2,23,24,26)
InChIKeyGYMDEFAJGZRSIY-UHFFFAOYSA-N
XLogP4.27
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.27
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-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane
CID 145475089
1-[1-(3-hydroxypropylsulfanyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475075
ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90733645
1-[4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
CID 118409098
1-[1-(oxane-4-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118395974
1-[1-(4-aminosulfanylbenzoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475102
1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68950094
1-[1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 134813658
1-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71680197
methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate
CID 171679838
ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane
CID 91511600
1-cyclobutyl-3-pyridin-3-ylurea
CID 115617592

Frequently Asked Questions

What is the IUPAC name of 1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 89143382) is 1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(Sc2cccnc2)CC1.
What is the InChIKey of 1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is GYMDEFAJGZRSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c19-18(20,21)27-15-5-3-13(4-6-15)23-17(26)24-14-7-10-25(11-8-14)28-16-2-1-9-22-12-16/h1-6,9,12,14H,7-8,10-11H2,(H2,23,24,26).
What are the key properties of 1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 412.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 89143382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).