N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C20H28F3N3O4S — CID 25102338

IUPACN-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O4S/c21-20(22,23)17-3-1-4-18(15-17)31(28,29)26-9-5-16(6-10-26)19(27)24-7-2-8-25-11-13-30-14-12-25/h1,3-4,15-16H,2,5-14H2,(H,24,27)
InChIKeyAYWAOJMBCUMRFQ-UHFFFAOYSA-N
MW463.52 g/mol
LogP1.94
Rot. Bonds7

About N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 25102338) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID25102338
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC NameN-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O4S/c21-20(22,23)17-3-1-4-18(15-17)31(28,29)26-9-5-16(6-10-26)19(27)24-7-2-8-25-11-13-30-14-12-25/h1,3-4,15-16H,2,5-14H2,(H,24,27)
InChIKeyAYWAOJMBCUMRFQ-UHFFFAOYSA-N
XLogP1.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 25102338) is N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is AYWAOJMBCUMRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O4S/c21-20(22,23)17-3-1-4-18(15-17)31(28,29)26-9-5-16(6-10-26)19(27)24-7-2-8-25-11-13-30-14-12-25/h1,3-4,15-16H,2,5-14H2,(H,24,27).
What are the key properties of N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25102338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).