N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide

C19H23F3N2O5S — CID 46917450

IUPACN-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESCOC(C(=O)NCC1CC1)=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H23F3N2O5S/c1-28-17(18(25)23-12-13-2-3-13)14-8-10-24(11-9-14)30(26,27)16-6-4-15(5-7-16)29-19(20,21)22/h4-7,13H,2-3,8-12H2,1H3,(H,23,25)
InChIKeyKPULJPMYNOEPEE-UHFFFAOYSA-N
MW448.46 g/mol
LogP2.80
Rot. Bonds7

About N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide

N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (PubChem CID 46917450) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
PubChem CID46917450
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC NameN-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESCOC(C(=O)NCC1CC1)=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H23F3N2O5S/c1-28-17(18(25)23-12-13-2-3-13)14-8-10-24(11-9-14)30(26,27)16-6-4-15(5-7-16)29-19(20,21)22/h4-7,13H,2-3,8-12H2,1H3,(H,23,25)
InChIKeyKPULJPMYNOEPEE-UHFFFAOYSA-N
XLogP2.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (CID 46917450) is N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is COC(C(=O)NCC1CC1)=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The InChIKey is KPULJPMYNOEPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O5S/c1-28-17(18(25)23-12-13-2-3-13)14-8-10-24(11-9-14)30(26,27)16-6-4-15(5-7-16)29-19(20,21)22/h4-7,13H,2-3,8-12H2,1H3,(H,23,25).
What are the key properties of N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide has a molecular weight of 448.46 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-methoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is sourced from PubChem (CID 46917450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).