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

C30H34F4N4O2 — CID 155556993

IUPAC1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
SMILESCN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)c(F)c2)CC1
InChIInChI=1S/C30H34F4N4O2/c1-37(2)29(18-21-6-4-3-5-7-21)12-14-38(15-13-29)27-16-24(30(32,33)34)10-8-22(27)19-35-28(40)36-25-11-9-23(20-39)26(31)17-25/h3-11,16-17,39H,12-15,18-20H2,1-2H3,(H2,35,36,40)
InChIKeyFUYXJJVZAWSEPB-UHFFFAOYSA-N
MW558.62 g/mol
LogP5.80
Rot. Bonds8

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

1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea (PubChem CID 155556993) has the molecular formula C30H34F4N4O2 and a molecular weight of 558.62 g/mol. Its IUPAC name is 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
PubChem CID155556993
Molecular FormulaC30H34F4N4O2
Molecular Weight558.62 g/mol
Exact Mass558.26
IUPAC Name1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
SMILESCN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)c(F)c2)CC1
InChIInChI=1S/C30H34F4N4O2/c1-37(2)29(18-21-6-4-3-5-7-21)12-14-38(15-13-29)27-16-24(30(32,33)34)10-8-22(27)19-35-28(40)36-25-11-9-23(20-39)26(31)17-25/h3-11,16-17,39H,12-15,18-20H2,1-2H3,(H2,35,36,40)
InChIKeyFUYXJJVZAWSEPB-UHFFFAOYSA-N
XLogP5.80
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea with MolForge

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Related Compounds

1-(3-Cyano-phenyl)-3-{2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-4-hydroxymethyl-phenyl}-urea
CID 10928826
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-5-hydroxymethyl-phenyl]-3-(3-cyano-phenyl)-urea
CID 10983308
1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-hydroxymethyl-phenyl}-3-phenyl-urea
CID 11004826
1-(1-Ethylpiperidin-4-yl)-3-(4-fluorobenzyl)-1-(4-(hydroxymethyl)phenyl)urea
CID 46884466
N'-[4-[[4-[Hydroxybis[4-(trifluoromethyl)phenyl]methyl]-1-piperidinyl]methyl]phenyl]-N,N-dimethyl-urea
CID 11837558
4-(2-fluoroanilino)-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide
CID 126772329
1-[2-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea
CID 11466691
4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(hydroxymethyl)-2-methylphenyl]piperazine-1-carboxamide
CID 17751675
1-[1-[3-[2-(4-Fluorophenyl)ethoxy]propyl]piperidin-4-yl]-3-[2-(hydroxymethyl)phenyl]urea
CID 18623185
N-[6-[(Dimethylamino)methyl]-5-hydroxy-5,6,7,8-tetrahydro-2-naphthalenyl]-4-(4-fluorophenyl)-1-piperidinecarboxamide
CID 21939877
N-((1RS,2SR)-2-(4-fluorophenyl)-2-hydroxy-1-((4-(trifluoromethyl)phenyl)methyl)ethyl)-N'-(4-(trifluoromethyl)phenyl)urea
CID 22261802
1-[3-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-hydroxyethyl)phenyl]urea
CID 22393291

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-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea (CID 155556993) is 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea is CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CO)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-(hydroxymethyl)phenyl]urea?
The InChIKey is FUYXJJVZAWSEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N4O2/c1-37(2)29(18-21-6-4-3-5-7-21)12-14-38(15-13-29)27-16-24(30(32,33)34)10-8-22(27)19-35-28(40)36-25-11-9-23(20-39)26(31)17-25/h3-11,16-17,39H,12-15,18-20H2,1-2H3,(H2,35,36,40).
What are the key properties of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea?
1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea has a molecular weight of 558.62 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 155556993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).