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

C23H29F4N5O3S — CID 89469070

IUPAC1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)NCc2ccc(CNS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C23H29F4N5O3S/c1-15-7-9-32(10-8-15)21-18(5-6-20(31-21)23(25,26)27)13-29-22(33)28-12-16-3-4-17(19(24)11-16)14-30-36(2,34)35/h3-6,11,15,30H,7-10,12-14H2,1-2H3,(H2,28,29,33)
InChIKeyLQSJQVZFFSFZFB-UHFFFAOYSA-N
MW531.58 g/mol
LogP3.52
Rot. Bonds8

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

1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 89469070) has the molecular formula C23H29F4N5O3S and a molecular weight of 531.58 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID89469070
Molecular FormulaC23H29F4N5O3S
Molecular Weight531.58 g/mol
Exact Mass531.19
IUPAC Name1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)NCc2ccc(CNS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C23H29F4N5O3S/c1-15-7-9-32(10-8-15)21-18(5-6-20(31-21)23(25,26)27)13-29-22(33)28-12-16-3-4-17(19(24)11-16)14-30-36(2,34)35/h3-6,11,15,30H,7-10,12-14H2,1-2H3,(H2,28,29,33)
InChIKeyLQSJQVZFFSFZFB-UHFFFAOYSA-N
XLogP3.52
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 89469070) is 1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)NCc2ccc(CNS(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is LQSJQVZFFSFZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N5O3S/c1-15-7-9-32(10-8-15)21-18(5-6-20(31-21)23(25,26)27)13-29-22(33)28-12-16-3-4-17(19(24)11-16)14-30-36(2,34)35/h3-6,11,15,30H,7-10,12-14H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 531.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(methanesulfonamidomethyl)phenyl]methyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 89469070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).