(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one

C24H25FN4O2 — CID 24965936

IUPAC(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H25FN4O2/c1-16(19-7-9-21(25)10-8-19)28-12-4-5-20(24(28)30)13-18-6-11-22(23(14-18)31-3)29-15-26-17(2)27-29/h6-11,13-16H,4-5,12H2,1-3H3/b20-13+/t16-/m0/s1
InChIKeyHKJBOAIDPFKFNW-UOEVCUDDSA-N
MW420.49 g/mol
LogP4.49
Rot. Bonds5

About (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 24965936) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID24965936
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H25FN4O2/c1-16(19-7-9-21(25)10-8-19)28-12-4-5-20(24(28)30)13-18-6-11-22(23(14-18)31-3)29-15-26-17(2)27-29/h6-11,13-16H,4-5,12H2,1-3H3/b20-13+/t16-/m0/s1
InChIKeyHKJBOAIDPFKFNW-UOEVCUDDSA-N
XLogP4.49
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 24965936) is (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)n1.
What is the InChIKey of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is HKJBOAIDPFKFNW-UOEVCUDDSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-16(19-7-9-21(25)10-8-19)28-12-4-5-20(24(28)30)13-18-6-11-22(23(14-18)31-3)29-15-26-17(2)27-29/h6-11,13-16H,4-5,12H2,1-3H3/b20-13+/t16-/m0/s1.
What are the key properties of (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 420.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 24965936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).