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

C21H27F3N6O3S — CID 71506872

IUPAC1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)cc2)CC1
InChIInChI=1S/C21H27F3N6O3S/c1-14-8-10-30(11-9-14)19-16(4-7-18(29-19)21(22,23)24)13-26-20(31)28-17-5-2-15(3-6-17)12-27-34(25,32)33/h2-7,14,27H,8-13H2,1H3,(H2,25,32,33)(H2,26,28,31)
InChIKeyOTVBHAAUANCTTG-UHFFFAOYSA-N
MW500.55 g/mol
LogP2.95
Rot. Bonds7

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

1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea (PubChem CID 71506872) has the molecular formula C21H27F3N6O3S and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea
PubChem CID71506872
Molecular FormulaC21H27F3N6O3S
Molecular Weight500.55 g/mol
Exact Mass500.18
IUPAC Name1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)cc2)CC1
InChIInChI=1S/C21H27F3N6O3S/c1-14-8-10-30(11-9-14)19-16(4-7-18(29-19)21(22,23)24)13-26-20(31)28-17-5-2-15(3-6-17)12-27-34(25,32)33/h2-7,14,27H,8-13H2,1H3,(H2,25,32,33)(H2,26,28,31)
InChIKeyOTVBHAAUANCTTG-UHFFFAOYSA-N
XLogP2.95
TPSA129.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea?
The IUPAC name of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea (CID 71506872) is 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea.
What is the SMILES notation for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea?
The canonical SMILES for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)cc2)CC1.
What is the InChIKey of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea?
The InChIKey is OTVBHAAUANCTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O3S/c1-14-8-10-30(11-9-14)19-16(4-7-18(29-19)21(22,23)24)13-26-20(31)28-17-5-2-15(3-6-17)12-27-34(25,32)33/h2-7,14,27H,8-13H2,1H3,(H2,25,32,33)(H2,26,28,31).
What are the key properties of 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea?
1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea has a molecular weight of 500.55 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea is sourced from PubChem (CID 71506872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).