N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide

C18H21F3N2O3S — CID 46917448

IUPACN-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)NCC1CC1
InChIInChI=1S/C18H21F3N2O3S/c19-18(20,21)15-2-1-3-16(11-15)27(25,26)23-8-6-13(7-9-23)10-17(24)22-12-14-4-5-14/h1-3,10-11,14H,4-9,12H2,(H,22,24)
InChIKeyXVJUYQSKWJBQOU-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.94
Rot. Bonds5

About N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide

N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide (PubChem CID 46917448) has the molecular formula C18H21F3N2O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide
PubChem CID46917448
Molecular FormulaC18H21F3N2O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC NameN-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)NCC1CC1
InChIInChI=1S/C18H21F3N2O3S/c19-18(20,21)15-2-1-3-16(11-15)27(25,26)23-8-6-13(7-9-23)10-17(24)22-12-14-4-5-14/h1-3,10-11,14H,4-9,12H2,(H,22,24)
InChIKeyXVJUYQSKWJBQOU-UHFFFAOYSA-N
XLogP2.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide (CID 46917448) is N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide is O=C(C=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The InChIKey is XVJUYQSKWJBQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3S/c19-18(20,21)15-2-1-3-16(11-15)27(25,26)23-8-6-13(7-9-23)10-17(24)22-12-14-4-5-14/h1-3,10-11,14H,4-9,12H2,(H,22,24).
What are the key properties of N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide has a molecular weight of 402.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide is sourced from PubChem (CID 46917448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).