(3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one

C24H23F3N4O3 — CID 24965935

IUPAC(3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN([C@](C)(O)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H23F3N4O3/c1-14-28-13-31(29-14)20-7-6-15(10-21(20)34-3)9-16-5-4-8-30(23(16)32)24(2,33)17-11-18(25)22(27)19(26)12-17/h6-7,9-13,33H,4-5,8H2,1-3H3/b16-9+/t24-/m1/s1
InChIKeyUTIFCJFNMBHNQI-BFFNPARHSA-N
MW472.47 g/mol
LogP3.87
Rot. Bonds5

About (3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 24965935) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is (3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID24965935
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name(3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN([C@](C)(O)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H23F3N4O3/c1-14-28-13-31(29-14)20-7-6-15(10-21(20)34-3)9-16-5-4-8-30(23(16)32)24(2,33)17-11-18(25)22(27)19(26)12-17/h6-7,9-13,33H,4-5,8H2,1-3H3/b16-9+/t24-/m1/s1
InChIKeyUTIFCJFNMBHNQI-BFFNPARHSA-N
XLogP3.87
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 24965935) is (3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)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-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN([C@](C)(O)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)n1.
What is the InChIKey of (3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is UTIFCJFNMBHNQI-BFFNPARHSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-14-28-13-31(29-14)20-7-6-15(10-21(20)34-3)9-16-5-4-8-30(23(16)32)24(2,33)17-11-18(25)22(27)19(26)12-17/h6-7,9-13,33H,4-5,8H2,1-3H3/b16-9+/t24-/m1/s1.
What are the key properties of (3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 472.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(1R)-1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 24965935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).