N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

C20H31F3N4O4 — CID 154889469

IUPACN-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(NC(=O)C1(N2CCOCC2)CCCCC1)c1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.C2HF3O2/c1-3-16(15-13-19-21(2)14-15)20-17(23)18(7-5-4-6-8-18)22-9-11-24-12-10-22;3-2(4,5)1(6)7/h13-14,16H,3-12H2,1-2H3,(H,20,23);(H,6,7)
InChIKeyDQCNTQRYDNNIAT-UHFFFAOYSA-N
MW448.49 g/mol
LogP2.66
Rot. Bonds5

About N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154889469) has the molecular formula C20H31F3N4O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154889469
Molecular FormulaC20H31F3N4O4
Molecular Weight448.49 g/mol
Exact Mass448.23
IUPAC NameN-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(NC(=O)C1(N2CCOCC2)CCCCC1)c1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.C2HF3O2/c1-3-16(15-13-19-21(2)14-15)20-17(23)18(7-5-4-6-8-18)22-9-11-24-12-10-22;3-2(4,5)1(6)7/h13-14,16H,3-12H2,1-2H3,(H,20,23);(H,6,7)
InChIKeyDQCNTQRYDNNIAT-UHFFFAOYSA-N
XLogP2.66
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidin-1-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
CID 155823645
4-(1-Methylpyrazol-4-yl)-8-(oxolan-3-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155831119
1-(2-Methoxyethyl)-8-[(1-methylpyrazol-4-yl)methylamino]-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155854430
rac-(5R,6S)-5-(aminomethyl)-1-methyl-6-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one; trifluoroacetic acid
CID 165438363
5-(aminomethyl)-1-methyl-6-(1-methyl-1H-pyrazol-4-yl)piperidin-2-one; trifluoroacetic acid
CID 165449343
N-[(1R)-1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide
CID 28360339
N-[(1S)-1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide
CID 28360340
N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1-(4-morpholinyl)cyclohexanecarboxamide
CID 45226896
N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1-morpholin-4-ylcyclohexanecarboxamide
CID 91789319
2-[[1-Methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 119225033
(2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 119237864
(2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 119243781

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 154889469) is N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is CCC(NC(=O)C1(N2CCOCC2)CCCCC1)c1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DQCNTQRYDNNIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.C2HF3O2/c1-3-16(15-13-19-21(2)14-15)20-17(23)18(7-5-4-6-8-18)22-9-11-24-12-10-22;3-2(4,5)1(6)7/h13-14,16H,3-12H2,1-2H3,(H,20,23);(H,6,7).
What are the key properties of N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrazol-4-yl)propyl]-1-morpholin-4-ylcyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).