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

C22H27F4N5O3S — CID 71537378

IUPAC1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C22H27F4N5O3S/c1-14-7-9-31(10-8-14)20-16(4-6-19(30-20)22(24,25)26)12-27-21(32)29-17-5-3-15(18(23)11-17)13-28-35(2,33)34/h3-6,11,14,28H,7-10,12-13H2,1-2H3,(H2,27,29,32)
InChIKeyNAXMRUCVDLYTPD-UHFFFAOYSA-N
MW517.55 g/mol
LogP3.85
Rot. Bonds7

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

1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71537378) has the molecular formula C22H27F4N5O3S and a molecular weight of 517.55 g/mol. Its IUPAC name is 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71537378
Molecular FormulaC22H27F4N5O3S
Molecular Weight517.55 g/mol
Exact Mass517.18
IUPAC Name1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C22H27F4N5O3S/c1-14-7-9-31(10-8-14)20-16(4-6-19(30-20)22(24,25)26)12-27-21(32)29-17-5-3-15(18(23)11-17)13-28-35(2,33)34/h3-6,11,14,28H,7-10,12-13H2,1-2H3,(H2,27,29,32)
InChIKeyNAXMRUCVDLYTPD-UHFFFAOYSA-N
XLogP3.85
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.85
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]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71537378) is 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is NAXMRUCVDLYTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N5O3S/c1-14-7-9-31(10-8-14)20-16(4-6-19(30-20)22(24,25)26)12-27-21(32)29-17-5-3-15(18(23)11-17)13-28-35(2,33)34/h3-6,11,14,28H,7-10,12-13H2,1-2H3,(H2,27,29,32).
What are the key properties of 1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 517.55 g/mol, XLogP of 3.85, 7 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]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71537378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).