1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea

C31H37F4N5O3S — CID 155538186

IUPAC1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C31H37F4N5O3S/c1-39(2)30(19-22-7-5-4-6-8-22)13-15-40(16-14-30)28-18-25(31(33,34)35)11-10-24(28)21-37-29(41)36-20-23-9-12-27(26(32)17-23)38-44(3,42)43/h4-12,17-18,38H,13-16,19-21H2,1-3H3,(H2,36,37,41)
InChIKeyZJOIBGIXHPXCSY-UHFFFAOYSA-N
MW635.73 g/mol
LogP5.36
Rot. Bonds10

About 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea

1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea (PubChem CID 155538186) has the molecular formula C31H37F4N5O3S and a molecular weight of 635.73 g/mol. Its IUPAC name is 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
PubChem CID155538186
Molecular FormulaC31H37F4N5O3S
Molecular Weight635.73 g/mol
Exact Mass635.26
IUPAC Name1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C31H37F4N5O3S/c1-39(2)30(19-22-7-5-4-6-8-22)13-15-40(16-14-30)28-18-25(31(33,34)35)11-10-24(28)21-37-29(41)36-20-23-9-12-27(26(32)17-23)38-44(3,42)43/h4-12,17-18,38H,13-16,19-21H2,1-3H3,(H2,36,37,41)
InChIKeyZJOIBGIXHPXCSY-UHFFFAOYSA-N
XLogP5.36
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The IUPAC name of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea (CID 155538186) is 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea.
What is the SMILES notation for 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The canonical SMILES for 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea is CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The InChIKey is ZJOIBGIXHPXCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F4N5O3S/c1-39(2)30(19-22-7-5-4-6-8-22)13-15-40(16-14-30)28-18-25(31(33,34)35)11-10-24(28)21-37-29(41)36-20-23-9-12-27(26(32)17-23)38-44(3,42)43/h4-12,17-18,38H,13-16,19-21H2,1-3H3,(H2,36,37,41).
What are the key properties of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea has a molecular weight of 635.73 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea is sourced from PubChem (CID 155538186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).