[(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone

C27H34FN3O2 — CID 174546606

IUPAC[(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone
SMILESCc1ccc(OCN2C[C@@H](C)N(Cc3ccc(F)cc3)C(=C=O)[C@@H]2C)c(N2CCCCC2)c1
InChIInChI=1S/C27H34FN3O2/c1-20-7-12-27(25(15-20)29-13-5-4-6-14-29)33-19-30-16-21(2)31(26(18-32)22(30)3)17-23-8-10-24(28)11-9-23/h7-12,15,21-22H,4-6,13-14,16-17,19H2,1-3H3/t21-,22+/m1/s1
InChIKeyAXNPRZAQHLGOAF-YADHBBJMSA-N
MW451.59 g/mol
LogP4.77
Rot. Bonds6

About [(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone

[(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone (PubChem CID 174546606) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is [(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone
PubChem CID174546606
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name[(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone
SMILESCc1ccc(OCN2C[C@@H](C)N(Cc3ccc(F)cc3)C(=C=O)[C@@H]2C)c(N2CCCCC2)c1
InChIInChI=1S/C27H34FN3O2/c1-20-7-12-27(25(15-20)29-13-5-4-6-14-29)33-19-30-16-21(2)31(26(18-32)22(30)3)17-23-8-10-24(28)11-9-23/h7-12,15,21-22H,4-6,13-14,16-17,19H2,1-3H3/t21-,22+/m1/s1
InChIKeyAXNPRZAQHLGOAF-YADHBBJMSA-N
XLogP4.77
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone?
The IUPAC name of [(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone (CID 174546606) is [(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone.
What is the SMILES notation for [(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone?
The canonical SMILES for [(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone is Cc1ccc(OCN2C[C@@H](C)N(Cc3ccc(F)cc3)C(=C=O)[C@@H]2C)c(N2CCCCC2)c1.
What is the InChIKey of [(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone?
The InChIKey is AXNPRZAQHLGOAF-YADHBBJMSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-20-7-12-27(25(15-20)29-13-5-4-6-14-29)33-19-30-16-21(2)31(26(18-32)22(30)3)17-23-8-10-24(28)11-9-23/h7-12,15,21-22H,4-6,13-14,16-17,19H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of [(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone?
[(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone has a molecular weight of 451.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-1-[(4-fluorophenyl)methyl]-3,6-dimethyl-4-[(4-methyl-2-piperidin-1-ylphenoxy)methyl]piperazin-2-ylidene]methanone is sourced from PubChem (CID 174546606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).