N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid

C18H23F3N4O3 — CID 154885495

IUPACN-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid
SMILESCn1cc(CNc2ccccc2CN2CCOCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O.C2HF3O2/c1-19-12-14(11-18-19)10-17-16-5-3-2-4-15(16)13-20-6-8-21-9-7-20;3-2(4,5)1(6)7/h2-5,11-12,17H,6-10,13H2,1H3;(H,6,7)
InChIKeyLXEAWXHMQGPTHB-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.50
Rot. Bonds5

About N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid

N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 154885495) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid
PubChem CID154885495
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid
SMILESCn1cc(CNc2ccccc2CN2CCOCC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O.C2HF3O2/c1-19-12-14(11-18-19)10-17-16-5-3-2-4-15(16)13-20-6-8-21-9-7-20;3-2(4,5)1(6)7/h2-5,11-12,17H,6-10,13H2,1H3;(H,6,7)
InChIKeyLXEAWXHMQGPTHB-UHFFFAOYSA-N
XLogP2.50
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(morpholin-4-ylmethyl)aniline
CID 56787279
2-methyl-2-[2-[(1-methylpyrazol-4-yl)methylamino]phenyl]propanoic acid
CID 82539391
2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600445
1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
CID 49119029
1-[4-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155856728
2-fluoro-6-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 79522275
2-[(1-methylpyrazol-4-yl)methylamino]phenol
CID 19614710
2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155854353
1-benzyl-N-[2-(morpholin-4-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 131931531
2-[2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]phenyl]acetic acid
CID 62534232
7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155839899
4-bromo-2-methyl-5-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]pyridazin-3-one
CID 133303007

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid (CID 154885495) is N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid is Cn1cc(CNc2ccccc2CN2CCOCC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is LXEAWXHMQGPTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.C2HF3O2/c1-19-12-14(11-18-19)10-17-16-5-3-2-4-15(16)13-20-6-8-21-9-7-20;3-2(4,5)1(6)7/h2-5,11-12,17H,6-10,13H2,1H3;(H,6,7).
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid?
N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 400.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).