1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

C17H25F3N4O — CID 119045989

IUPAC1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESCc1ccc(CN(C)C(=O)NCC2CCN(CC(F)(F)F)CC2)nc1
InChIInChI=1S/C17H25F3N4O/c1-13-3-4-15(21-9-13)11-23(2)16(25)22-10-14-5-7-24(8-6-14)12-17(18,19)20/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,22,25)
InChIKeyCLZMALAZJCAQTL-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.81
Rot. Bonds5

About 1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (PubChem CID 119045989) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
PubChem CID119045989
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESCc1ccc(CN(C)C(=O)NCC2CCN(CC(F)(F)F)CC2)nc1
InChIInChI=1S/C17H25F3N4O/c1-13-3-4-15(21-9-13)11-23(2)16(25)22-10-14-5-7-24(8-6-14)12-17(18,19)20/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,22,25)
InChIKeyCLZMALAZJCAQTL-UHFFFAOYSA-N
XLogP2.81
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea with MolForge

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Related Compounds

1-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-1-[(5-methyl-2-pyridinyl)methyl]urea
CID 119045826
6-(dimethylamino)-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 95591144
3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86864451
5-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine
CID 75484484
3-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2-oxazole-5-carboxamide
CID 99827620
2-amino-2-(4-methylphenyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
CID 120669768
3-[1-[(5-methyl-2-pyridinyl)methyl]piperidin-4-yl]propanoic acid
CID 81320286
N-methyl-1-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 81319065
7-methoxy-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 136548791
1-cyclopentyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 86817447
1-[[(2R)-2-methyloxolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 99827527
N-prop-2-ynyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide
CID 133486904

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (CID 119045989) is 1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is Cc1ccc(CN(C)C(=O)NCC2CCN(CC(F)(F)F)CC2)nc1.
What is the InChIKey of 1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The InChIKey is CLZMALAZJCAQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-13-3-4-15(21-9-13)11-23(2)16(25)22-10-14-5-7-24(8-6-14)12-17(18,19)20/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,22,25).
What are the key properties of 1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea has a molecular weight of 358.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(5-methyl-2-pyridinyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 119045989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).