1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea

C21H23F3N4O5S — CID 17378154

IUPAC1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H23F3N4O5S/c1-33-17-5-7-18(8-6-17)34(31,32)28-11-9-14(10-12-28)19(29)26-27-20(30)25-16-4-2-3-15(13-16)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H,26,29)(H2,25,27,30)
InChIKeyKSAOJPZRELXLLF-UHFFFAOYSA-N
MW500.50 g/mol
LogP2.97
Rot. Bonds5

About 1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea

1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 17378154) has the molecular formula C21H23F3N4O5S and a molecular weight of 500.50 g/mol. Its IUPAC name is 1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID17378154
Molecular FormulaC21H23F3N4O5S
Molecular Weight500.50 g/mol
Exact Mass500.13
IUPAC Name1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H23F3N4O5S/c1-33-17-5-7-18(8-6-17)34(31,32)28-11-9-14(10-12-28)19(29)26-27-20(30)25-16-4-2-3-15(13-16)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H,26,29)(H2,25,27,30)
InChIKeyKSAOJPZRELXLLF-UHFFFAOYSA-N
XLogP2.97
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-methoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 41024699
N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26735843
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872831
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 141202562
1-(4-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 1327450
N-[3-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55574226
N-(3-chloro-4-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2672974
N-(9,10-dioxoanthracen-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831891
1-(dimethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 19062300
4-(4-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90592055
N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 18281480
N-(3-chloro-4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075521

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea (CID 17378154) is 1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KSAOJPZRELXLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O5S/c1-33-17-5-7-18(8-6-17)34(31,32)28-11-9-14(10-12-28)19(29)26-27-20(30)25-16-4-2-3-15(13-16)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H,26,29)(H2,25,27,30).
What are the key properties of 1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 500.50 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 17378154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).