N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine

C24H20ClF7N2 — CID 58919956

IUPACN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCCCC(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C24H20ClF7N2/c25-19-7-8-21(33-15-19)22(14-16-5-2-1-3-6-16,34-10-4-9-23(27,28)29)17-11-18(24(30,31)32)13-20(26)12-17/h1-3,5-8,11-13,15,34H,4,9-10,14H2
InChIKeyHGEKCJQKMFGPLR-UHFFFAOYSA-N
MW504.88 g/mol
LogP7.31
Rot. Bonds8

About N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 58919956) has the molecular formula C24H20ClF7N2 and a molecular weight of 504.88 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine
PubChem CID58919956
Molecular FormulaC24H20ClF7N2
Molecular Weight504.88 g/mol
Exact Mass504.12
IUPAC NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCCCC(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C24H20ClF7N2/c25-19-7-8-21(33-15-19)22(14-16-5-2-1-3-6-16,34-10-4-9-23(27,28)29)17-11-18(24(30,31)32)13-20(26)12-17/h1-3,5-8,11-13,15,34H,4,9-10,14H2
InChIKeyHGEKCJQKMFGPLR-UHFFFAOYSA-N
XLogP7.31
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.88
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine (CID 58919956) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCCCC(F)(F)F)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is HGEKCJQKMFGPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF7N2/c25-19-7-8-21(33-15-19)22(14-16-5-2-1-3-6-16,34-10-4-9-23(27,28)29)17-11-18(24(30,31)32)13-20(26)12-17/h1-3,5-8,11-13,15,34H,4,9-10,14H2.
What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine?
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 504.88 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 58919956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).