1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine

C27H25ClF4N2 — CID 58919966

IUPAC1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCC2CC=CCC2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H25ClF4N2/c28-23-11-12-25(33-18-23)26(16-19-7-3-1-4-8-19,34-17-20-9-5-2-6-10-20)21-13-22(27(30,31)32)15-24(29)14-21/h1-5,7-8,11-15,18,20,34H,6,9-10,16-17H2
InChIKeyWECOKFCWWWNWFJ-UHFFFAOYSA-N
MW488.96 g/mol
LogP7.33
Rot. Bonds7

About 1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine

1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58919966) has the molecular formula C27H25ClF4N2 and a molecular weight of 488.96 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
PubChem CID58919966
Molecular FormulaC27H25ClF4N2
Molecular Weight488.96 g/mol
Exact Mass488.16
IUPAC Name1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCC2CC=CCC2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H25ClF4N2/c28-23-11-12-25(33-18-23)26(16-19-7-3-1-4-8-19,34-17-20-9-5-2-6-10-20)21-13-22(27(30,31)32)15-24(29)14-21/h1-5,7-8,11-15,18,20,34H,6,9-10,16-17H2
InChIKeyWECOKFCWWWNWFJ-UHFFFAOYSA-N
XLogP7.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.96
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58919966) is 1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCC2CC=CCC2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is WECOKFCWWWNWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF4N2/c28-23-11-12-25(33-18-23)26(16-19-7-3-1-4-8-19,34-17-20-9-5-2-6-10-20)21-13-22(27(30,31)32)15-24(29)14-21/h1-5,7-8,11-15,18,20,34H,6,9-10,16-17H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 488.96 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-N-(cyclohex-3-en-1-ylmethyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58919966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).