1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine

C25H21ClF4N4 — CID 58921370

IUPAC1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine
SMILESCc1[nH]ncc1CNC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C25H21ClF4N4/c1-16-18(14-33-34-16)13-32-24(12-17-5-3-2-4-6-17,23-8-7-21(26)15-31-23)19-9-20(25(28,29)30)11-22(27)10-19/h2-11,14-15,32H,12-13H2,1H3,(H,33,34)
InChIKeyRQJSGQJSOZLNNK-UHFFFAOYSA-N
MW488.92 g/mol
LogP6.20
Rot. Bonds7

About 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine

1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine (PubChem CID 58921370) has the molecular formula C25H21ClF4N4 and a molecular weight of 488.92 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine
PubChem CID58921370
Molecular FormulaC25H21ClF4N4
Molecular Weight488.92 g/mol
Exact Mass488.14
IUPAC Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine
SMILESCc1[nH]ncc1CNC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C25H21ClF4N4/c1-16-18(14-33-34-16)13-32-24(12-17-5-3-2-4-6-17,23-8-7-21(26)15-31-23)19-9-20(25(28,29)30)11-22(27)10-19/h2-11,14-15,32H,12-13H2,1H3,(H,33,34)
InChIKeyRQJSGQJSOZLNNK-UHFFFAOYSA-N
XLogP6.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.92
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine (CID 58921370) is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine is Cc1[nH]ncc1CNC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine?
The InChIKey is RQJSGQJSOZLNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N4/c1-16-18(14-33-34-16)13-32-24(12-17-5-3-2-4-6-17,23-8-7-21(26)15-31-23)19-9-20(25(28,29)30)11-22(27)10-19/h2-11,14-15,32H,12-13H2,1H3,(H,33,34).
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine?
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine has a molecular weight of 488.92 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylethanamine is sourced from PubChem (CID 58921370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).