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

C23H30F3N5O4S — CID 71537957

IUPAC1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCOc1cc(NC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CNS(C)(=O)=O
InChIInChI=1S/C23H30F3N5O4S/c1-15-8-10-31(11-9-15)21-17(5-7-20(30-21)23(24,25)26)13-27-22(32)29-18-6-4-16(19(12-18)35-2)14-28-36(3,33)34/h4-7,12,15,28H,8-11,13-14H2,1-3H3,(H2,27,29,32)
InChIKeyOFMHYOSDMXOYHQ-UHFFFAOYSA-N
MW529.59 g/mol
LogP3.72
Rot. Bonds8

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

1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71537957) has the molecular formula C23H30F3N5O4S and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71537957
Molecular FormulaC23H30F3N5O4S
Molecular Weight529.59 g/mol
Exact Mass529.20
IUPAC Name1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCOc1cc(NC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CNS(C)(=O)=O
InChIInChI=1S/C23H30F3N5O4S/c1-15-8-10-31(11-9-15)21-17(5-7-20(30-21)23(24,25)26)13-27-22(32)29-18-6-4-16(19(12-18)35-2)14-28-36(3,33)34/h4-7,12,15,28H,8-11,13-14H2,1-3H3,(H2,27,29,32)
InChIKeyOFMHYOSDMXOYHQ-UHFFFAOYSA-N
XLogP3.72
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71537957) is 1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is COc1cc(NC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CNS(C)(=O)=O.
What is the InChIKey of 1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is OFMHYOSDMXOYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O4S/c1-15-8-10-31(11-9-15)21-17(5-7-20(30-21)23(24,25)26)13-27-22(32)29-18-6-4-16(19(12-18)35-2)14-28-36(3,33)34/h4-7,12,15,28H,8-11,13-14H2,1-3H3,(H2,27,29,32).
What are the key properties of 1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 529.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methanesulfonamidomethyl)-3-methoxyphenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71537957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).