N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide

C19H25F3N2O5S — CID 46917446

IUPACN-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESCC(C)OCCNC(=O)C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H25F3N2O5S/c1-14(2)28-12-9-23-18(25)13-15-7-10-24(11-8-15)30(26,27)17-5-3-16(4-6-17)29-19(20,21)22/h3-6,13-14H,7-12H2,1-2H3,(H,23,25)
InChIKeyCSIJFNFCESHQDS-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.84
Rot. Bonds8

About N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide

N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (PubChem CID 46917446) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
PubChem CID46917446
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC NameN-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESCC(C)OCCNC(=O)C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H25F3N2O5S/c1-14(2)28-12-9-23-18(25)13-15-7-10-24(11-8-15)30(26,27)17-5-3-16(4-6-17)29-19(20,21)22/h3-6,13-14H,7-12H2,1-2H3,(H,23,25)
InChIKeyCSIJFNFCESHQDS-UHFFFAOYSA-N
XLogP2.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The IUPAC name of N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (CID 46917446) is N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.
What is the SMILES notation for N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The canonical SMILES for N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is CC(C)OCCNC(=O)C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The InChIKey is CSIJFNFCESHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O5S/c1-14(2)28-12-9-23-18(25)13-15-7-10-24(11-8-15)30(26,27)17-5-3-16(4-6-17)29-19(20,21)22/h3-6,13-14H,7-12H2,1-2H3,(H,23,25).
What are the key properties of N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide has a molecular weight of 450.48 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-yloxyethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is sourced from PubChem (CID 46917446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).