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

C18H21F3N2O4S — CID 46917525

IUPAC(2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide
SMILESO=C(/C=C1\CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1)NCC1CC1
InChIInChI=1S/C18H21F3N2O4S/c19-18(20,21)27-15-5-7-16(8-6-15)28(25,26)23-9-1-2-14(12-23)10-17(24)22-11-13-3-4-13/h5-8,10,13H,1-4,9,11-12H2,(H,22,24)/b14-10+
InChIKeyPFWUWXHUEBHRDQ-GXDHUFHOSA-N
MW418.44 g/mol
LogP2.82
Rot. Bonds6

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

(2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide (PubChem CID 46917525) has the molecular formula C18H21F3N2O4S and a molecular weight of 418.44 g/mol. Its IUPAC name is (2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide
PubChem CID46917525
Molecular FormulaC18H21F3N2O4S
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC Name(2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide
SMILESO=C(/C=C1\CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1)NCC1CC1
InChIInChI=1S/C18H21F3N2O4S/c19-18(20,21)27-15-5-7-16(8-6-15)28(25,26)23-9-1-2-14(12-23)10-17(24)22-11-13-3-4-13/h5-8,10,13H,1-4,9,11-12H2,(H,22,24)/b14-10+
InChIKeyPFWUWXHUEBHRDQ-GXDHUFHOSA-N
XLogP2.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide?
The IUPAC name of (2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide (CID 46917525) is (2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide.
What is the SMILES notation for (2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide?
The canonical SMILES for (2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide is O=C(/C=C1\CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1)NCC1CC1.
What is the InChIKey of (2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide?
The InChIKey is PFWUWXHUEBHRDQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H21F3N2O4S/c19-18(20,21)27-15-5-7-16(8-6-15)28(25,26)23-9-1-2-14(12-23)10-17(24)22-11-13-3-4-13/h5-8,10,13H,1-4,9,11-12H2,(H,22,24)/b14-10+.
What are the key properties of (2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide?
(2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide has a molecular weight of 418.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(cyclopropylmethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide is sourced from PubChem (CID 46917525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).