(1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine

C24H26FN3O — CID 40780411

IUPAC(1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
SMILESCOc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccc(F)cc4)C3)c2C)cc1
InChIInChI=1S/C24H26FN3O/c1-16-24(17(2)28(27-16)22-10-12-23(29-3)13-11-22)19-6-9-21(14-19)26-15-18-4-7-20(25)8-5-18/h4-13,19,21,26H,14-15H2,1-3H3/t19-,21-/m1/s1
InChIKeyJPIHKKVXRDWSMA-TZIWHRDSSA-N
MW391.49 g/mol
LogP4.84
Rot. Bonds6

About (1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine

(1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine (PubChem CID 40780411) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is (1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name(1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
PubChem CID40780411
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name(1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
SMILESCOc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccc(F)cc4)C3)c2C)cc1
InChIInChI=1S/C24H26FN3O/c1-16-24(17(2)28(27-16)22-10-12-23(29-3)13-11-22)19-6-9-21(14-19)26-15-18-4-7-20(25)8-5-18/h4-13,19,21,26H,14-15H2,1-3H3/t19-,21-/m1/s1
InChIKeyJPIHKKVXRDWSMA-TZIWHRDSSA-N
XLogP4.84
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The IUPAC name of (1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine (CID 40780411) is (1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine.
What is the SMILES notation for (1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The canonical SMILES for (1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine is COc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccc(F)cc4)C3)c2C)cc1.
What is the InChIKey of (1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The InChIKey is JPIHKKVXRDWSMA-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-16-24(17(2)28(27-16)22-10-12-23(29-3)13-11-22)19-6-9-21(14-19)26-15-18-4-7-20(25)8-5-18/h4-13,19,21,26H,14-15H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of (1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
(1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine has a molecular weight of 391.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[(4-fluorophenyl)methyl]-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine is sourced from PubChem (CID 40780411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).