4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide

C20H26F3N5O5 — CID 41257436

IUPAC4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide
SMILESO=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H26F3N5O5/c21-20(22,23)15-1-2-16(17(13-15)28(31)32)24-5-6-25-19(30)27-7-3-14(4-8-27)18(29)26-9-11-33-12-10-26/h1-2,13-14,24H,3-12H2,(H,25,30)
InChIKeySEOXZWIDICVHPE-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.31
Rot. Bonds6

About 4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide

4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide (PubChem CID 41257436) has the molecular formula C20H26F3N5O5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide
PubChem CID41257436
Molecular FormulaC20H26F3N5O5
Molecular Weight473.45 g/mol
Exact Mass473.19
IUPAC Name4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide
SMILESO=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H26F3N5O5/c21-20(22,23)15-1-2-16(17(13-15)28(31)32)24-5-6-25-19(30)27-7-3-14(4-8-27)18(29)26-9-11-33-12-10-26/h1-2,13-14,24H,3-12H2,(H,25,30)
InChIKeySEOXZWIDICVHPE-UHFFFAOYSA-N
XLogP2.31
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837953
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
CID 51192645
1-(2,2-dimethylmorpholin-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 86981354
1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837614
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9277149
1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 9277201
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
CID 119544614
(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784571
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775

Frequently Asked Questions

What is the IUPAC name of 4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide (CID 41257436) is 4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide is O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide?
The InChIKey is SEOXZWIDICVHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O5/c21-20(22,23)15-1-2-16(17(13-15)28(31)32)24-5-6-25-19(30)27-7-3-14(4-8-27)18(29)26-9-11-33-12-10-26/h1-2,13-14,24H,3-12H2,(H,25,30).
What are the key properties of 4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide?
4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide has a molecular weight of 473.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 41257436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).