1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea

C22H24F3N3O2 — CID 52513508

IUPAC1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
SMILESCc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C22H24F3N3O2/c1-15-4-10-19(11-5-15)27-21(30)26-13-16-3-2-12-28(14-16)20(29)17-6-8-18(9-7-17)22(23,24)25/h4-11,16H,2-3,12-14H2,1H3,(H2,26,27,30)/t16-/m1/s1
InChIKeyIPUIHQCHYPASRO-MRXNPFEDSA-N
MW419.45 g/mol
LogP4.69
Rot. Bonds4

About 1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea

1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea (PubChem CID 52513508) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
PubChem CID52513508
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
SMILESCc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C22H24F3N3O2/c1-15-4-10-19(11-5-15)27-21(30)26-13-16-3-2-12-28(14-16)20(29)17-6-8-18(9-7-17)22(23,24)25/h4-11,16H,2-3,12-14H2,1H3,(H2,26,27,30)/t16-/m1/s1
InChIKeyIPUIHQCHYPASRO-MRXNPFEDSA-N
XLogP4.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-(4-methylphenyl)-3-[[1-[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]piperidin-3-yl]methyl]urea
CID 154858524
1-(4-methylphenyl)-3-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea
CID 52523350
1-(4-methylphenyl)-3-[[1-(piperidine-4-carbonyl)piperidin-3-yl]methyl]urea
CID 119310828
(3S)-N-(4-methylphenyl)-3-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]piperidine-1-carboxamide
CID 95093828
[3-(2-aminoethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63765933
1-[[1-[5-(4-methoxyphenyl)-5-oxopentanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 56508782
N-[[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]methyl]acetamide
CID 56504186
1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea
CID 51134808
1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 52871794
4-[3-(benzamidomethyl)piperidine-1-carbonyl]benzoic acid
CID 119183635
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
4-fluoro-N-[[(3R)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]benzamide
CID 42356810

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea (CID 52513508) is 1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea is Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea?
The InChIKey is IPUIHQCHYPASRO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-15-4-10-19(11-5-15)27-21(30)26-13-16-3-2-12-28(14-16)20(29)17-6-8-18(9-7-17)22(23,24)25/h4-11,16H,2-3,12-14H2,1H3,(H2,26,27,30)/t16-/m1/s1.
What are the key properties of 1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea?
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea has a molecular weight of 419.45 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea is sourced from PubChem (CID 52513508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).