1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid

C22H33F4N5O4 — CID 166252405

IUPAC1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(CNC(=O)NC2CCCN(CCN3CCOCC3)C2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H32FN5O2.C2HF3O2/c21-19-12-16(13-22)3-4-17(19)14-23-20(27)24-18-2-1-5-26(15-18)7-6-25-8-10-28-11-9-25;3-2(4,5)1(6)7/h3-4,12,18H,1-2,5-11,13-15,22H2,(H2,23,24,27);(H,6,7)
InChIKeyFYHLNZUIEWMDQO-UHFFFAOYSA-N
MW507.53 g/mol
LogP1.51
Rot. Bonds7

About 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid

1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 166252405) has the molecular formula C22H33F4N5O4 and a molecular weight of 507.53 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID166252405
Molecular FormulaC22H33F4N5O4
Molecular Weight507.53 g/mol
Exact Mass507.25
IUPAC Name1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(CNC(=O)NC2CCCN(CCN3CCOCC3)C2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H32FN5O2.C2HF3O2/c21-19-12-16(13-22)3-4-17(19)14-23-20(27)24-18-2-1-5-26(15-18)7-6-25-8-10-28-11-9-25;3-2(4,5)1(6)7/h3-4,12,18H,1-2,5-11,13-15,22H2,(H2,23,24,27);(H,6,7)
InChIKeyFYHLNZUIEWMDQO-UHFFFAOYSA-N
XLogP1.51
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid (CID 166252405) is 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid is NCc1ccc(CNC(=O)NC2CCCN(CCN3CCOCC3)C2)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is FYHLNZUIEWMDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5O2.C2HF3O2/c21-19-12-16(13-22)3-4-17(19)14-23-20(27)24-18-2-1-5-26(15-18)7-6-25-8-10-28-11-9-25;3-2(4,5)1(6)7/h3-4,12,18H,1-2,5-11,13-15,22H2,(H2,23,24,27);(H,6,7).
What are the key properties of 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid?
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 507.53 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166252405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).