1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid

C21H25F3N2O6 — CID 167914916

IUPAC1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1(C(=O)Nc2cccc(CN3CCOCC3)c2)CC=CCC1
InChIInChI=1S/C19H24N2O4.C2HF3O2/c22-17(19(18(23)24)7-2-1-3-8-19)20-16-6-4-5-15(13-16)14-21-9-11-25-12-10-21;3-2(4,5)1(6)7/h1-2,4-6,13H,3,7-12,14H2,(H,20,22)(H,23,24);(H,6,7)
InChIKeyJBSXIGXZQOADIJ-UHFFFAOYSA-N
MW458.43 g/mol
LogP2.90
Rot. Bonds5

About 1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167914916) has the molecular formula C21H25F3N2O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is 1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167914916
Molecular FormulaC21H25F3N2O6
Molecular Weight458.43 g/mol
Exact Mass458.17
IUPAC Name1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1(C(=O)Nc2cccc(CN3CCOCC3)c2)CC=CCC1
InChIInChI=1S/C19H24N2O4.C2HF3O2/c22-17(19(18(23)24)7-2-1-3-8-19)20-16-6-4-5-15(13-16)14-21-9-11-25-12-10-21;3-2(4,5)1(6)7/h1-2,4-6,13H,3,7-12,14H2,(H,20,22)(H,23,24);(H,6,7)
InChIKeyJBSXIGXZQOADIJ-UHFFFAOYSA-N
XLogP2.90
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyano-N-[3-(morpholin-4-ylmethyl)phenyl]cyclopentane-1-carboxamide
CID 51096615
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CID 47776622
[3-(morpholin-4-ylmethyl)phenyl]thiourea
CID 97033783
1-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477537
N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527585
1-N-(2-morpholin-4-ylethyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108973686
cis-(1R,2S)-N-[3-(morpholin-4-ylmethyl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 51699063
N-[3-(morpholin-4-ylmethyl)phenyl]-2-phenoxy-2-phenylacetamide
CID 47776428
(Z)-3-(furan-2-yl)-N-[3-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 97456575
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone
CID 171924705
N-[3-(morpholin-4-ylmethyl)phenyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461431
N-(3-fluorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 674229

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167914916) is 1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1(C(=O)Nc2cccc(CN3CCOCC3)c2)CC=CCC1.
What is the InChIKey of 1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JBSXIGXZQOADIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4.C2HF3O2/c22-17(19(18(23)24)7-2-1-3-8-19)20-16-6-4-5-15(13-16)14-21-9-11-25-12-10-21;3-2(4,5)1(6)7/h1-2,4-6,13H,3,7-12,14H2,(H,20,22)(H,23,24);(H,6,7).
What are the key properties of 1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 458.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167914916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).