1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea

C17H25F3N4O3S — CID 166321647

IUPAC1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea
SMILESCCCS(=O)(=O)N1CCC(NC(=O)NCCc2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C17H25F3N4O3S/c1-2-11-28(26,27)24-9-5-14(6-10-24)23-16(25)22-8-4-15-12-13(3-7-21-15)17(18,19)20/h3,7,12,14H,2,4-6,8-11H2,1H3,(H2,22,23,25)
InChIKeyPHKIIJDRXVVJOQ-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.15
Rot. Bonds7

About 1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea

1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea (PubChem CID 166321647) has the molecular formula C17H25F3N4O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea.

Molecular Properties

Compound Name1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea
PubChem CID166321647
Molecular FormulaC17H25F3N4O3S
Molecular Weight422.47 g/mol
Exact Mass422.16
IUPAC Name1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea
SMILESCCCS(=O)(=O)N1CCC(NC(=O)NCCc2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C17H25F3N4O3S/c1-2-11-28(26,27)24-9-5-14(6-10-24)23-16(25)22-8-4-15-12-13(3-7-21-15)17(18,19)20/h3,7,12,14H,2,4-6,8-11H2,1H3,(H2,22,23,25)
InChIKeyPHKIIJDRXVVJOQ-UHFFFAOYSA-N
XLogP2.15
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-butylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)benzamide
CID 108563028
N-(1-propylsulfonylpiperidin-4-yl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 56540688
1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 110823075
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
1-(4-methylphenyl)-N-(1-propylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46456147
1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea
CID 36520658
3,5-dimethyl-N-(1-propylsulfonylpiperidin-4-yl)-4-(pyridin-3-ylmethoxy)benzamide
CID 55694410
2-(5-amino-2-pyridinyl)-N-(1-propylsulfonylpiperidin-4-yl)acetamide;hydrochloride
CID 120620773
(1S,6S,7S)-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 164635537
4-(5-methylpyrazol-1-yl)-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 46455876
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928
3-chloro-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 110823059

Frequently Asked Questions

What is the IUPAC name of 1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea?
The IUPAC name of 1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea (CID 166321647) is 1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea.
What is the SMILES notation for 1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea?
The canonical SMILES for 1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea is CCCS(=O)(=O)N1CCC(NC(=O)NCCc2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea?
The InChIKey is PHKIIJDRXVVJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O3S/c1-2-11-28(26,27)24-9-5-14(6-10-24)23-16(25)22-8-4-15-12-13(3-7-21-15)17(18,19)20/h3,7,12,14H,2,4-6,8-11H2,1H3,(H2,22,23,25).
What are the key properties of 1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea?
1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea has a molecular weight of 422.47 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propylsulfonylpiperidin-4-yl)-3-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]urea is sourced from PubChem (CID 166321647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).