1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea

C20H19F6N3O3S — CID 141202562

IUPAC1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F6N3O3S/c21-19(22,23)13-3-1-5-16(11-13)28-18(30)27-15-7-9-29(10-8-15)33(31,32)17-6-2-4-14(12-17)20(24,25)26/h1-6,11-12,15H,7-10H2,(H2,27,28,30)
InChIKeyZNDHLMSKONPUGL-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.70
Rot. Bonds4

About 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea

1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea (PubChem CID 141202562) has the molecular formula C20H19F6N3O3S and a molecular weight of 495.45 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
PubChem CID141202562
Molecular FormulaC20H19F6N3O3S
Molecular Weight495.45 g/mol
Exact Mass495.11
IUPAC Name1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F6N3O3S/c21-19(22,23)13-3-1-5-16(11-13)28-18(30)27-15-7-9-29(10-8-15)33(31,32)17-6-2-4-14(12-17)20(24,25)26/h1-6,11-12,15H,7-10H2,(H2,27,28,30)
InChIKeyZNDHLMSKONPUGL-UHFFFAOYSA-N
XLogP4.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
1-cyclohexyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 110314101
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24899022
1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235361
N-[3-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55574226
1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 99823447
N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 18281480
N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987428
1-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 17378154
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea (CID 141202562) is 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea is O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea?
The InChIKey is ZNDHLMSKONPUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O3S/c21-19(22,23)13-3-1-5-16(11-13)28-18(30)27-15-7-9-29(10-8-15)33(31,32)17-6-2-4-14(12-17)20(24,25)26/h1-6,11-12,15H,7-10H2,(H2,27,28,30).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea?
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea has a molecular weight of 495.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea is sourced from PubChem (CID 141202562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).