1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid

C17H25F3N4O4 — CID 171487704

IUPAC1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid
SMILESCOCc1ccc(CNC(=O)NCC2CCNCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-21-11-14-3-2-13(9-17-14)10-19-15(20)18-8-12-4-6-16-7-5-12;3-2(4,5)1(6)7/h2-3,9,12,16H,4-8,10-11H2,1H3,(H2,18,19,20);(H,6,7)
InChIKeyMHPRHSKYUFZYLE-UHFFFAOYSA-N
MW406.41 g/mol
LogP1.66
Rot. Bonds6

About 1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid

1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 171487704) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid
PubChem CID171487704
Molecular FormulaC17H25F3N4O4
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC Name1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid
SMILESCOCc1ccc(CNC(=O)NCC2CCNCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-21-11-14-3-2-13(9-17-14)10-19-15(20)18-8-12-4-6-16-7-5-12;3-2(4,5)1(6)7/h2-3,9,12,16H,4-8,10-11H2,1H3,(H2,18,19,20);(H,6,7)
InChIKeyMHPRHSKYUFZYLE-UHFFFAOYSA-N
XLogP1.66
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-[(cyclobutylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81096105
2-piperidin-4-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 90261944
1-(cyclopropylmethyl)-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]urea
CID 122134358
1-[(4-chloro-2-methoxyphenyl)methyl]-3-(piperidin-4-ylmethyl)urea
CID 166237713
5-[[(3-methylcyclopentyl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 107414510
1-(naphthalen-1-ylmethyl)-3-(piperidin-4-ylmethyl)urea
CID 22719668
1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 117235427
4-[2-(4-fluorophenyl)ethyl]piperidine;2,2,2-trifluoroacetic acid
CID 134366951
5-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 113464038
5-[(thiolan-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 107297439
2-(piperidin-4-ylmethylcarbamoylamino)acetic acid
CID 117234705
(9R,13R)-5-(methoxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
CID 18455964

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid (CID 171487704) is 1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid is COCc1ccc(CNC(=O)NCC2CCNCC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is MHPRHSKYUFZYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.C2HF3O2/c1-21-11-14-3-2-13(9-17-14)10-19-15(20)18-8-12-4-6-16-7-5-12;3-2(4,5)1(6)7/h2-3,9,12,16H,4-8,10-11H2,1H3,(H2,18,19,20);(H,6,7).
What are the key properties of 1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid?
1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 406.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(methoxymethyl)-3-pyridinyl]methyl]-3-(piperidin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171487704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).