1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C21H26F4N6O3S — CID 71534837

IUPAC1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C21H26F4N6O3S/c1-13-6-8-31(9-7-13)19-15(3-5-18(30-19)21(23,24)25)11-27-20(32)29-16-4-2-14(17(22)10-16)12-28-35(26,33)34/h2-5,10,13,28H,6-9,11-12H2,1H3,(H2,26,33,34)(H2,27,29,32)
InChIKeyULLMJBDXTPAPKF-UHFFFAOYSA-N
MW518.54 g/mol
LogP3.09
Rot. Bonds7

About 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71534837) has the molecular formula C21H26F4N6O3S and a molecular weight of 518.54 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71534837
Molecular FormulaC21H26F4N6O3S
Molecular Weight518.54 g/mol
Exact Mass518.17
IUPAC Name1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C21H26F4N6O3S/c1-13-6-8-31(9-7-13)19-15(3-5-18(30-19)21(23,24)25)11-27-20(32)29-16-4-2-14(17(22)10-16)12-28-35(26,33)34/h2-5,10,13,28H,6-9,11-12H2,1H3,(H2,26,33,34)(H2,27,29,32)
InChIKeyULLMJBDXTPAPKF-UHFFFAOYSA-N
XLogP3.09
TPSA129.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71534837) is 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is ULLMJBDXTPAPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N6O3S/c1-13-6-8-31(9-7-13)19-15(3-5-18(30-19)21(23,24)25)11-27-20(32)29-16-4-2-14(17(22)10-16)12-28-35(26,33)34/h2-5,10,13,28H,6-9,11-12H2,1H3,(H2,26,33,34)(H2,27,29,32).
What are the key properties of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 518.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71534837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).