N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine

C29H21ClF4N2 — CID 58920095

IUPACN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCC#Cc2ccccc2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H21ClF4N2/c30-25-13-14-27(35-20-25)28(19-22-10-5-2-6-11-22,36-15-7-12-21-8-3-1-4-9-21)23-16-24(29(32,33)34)18-26(31)17-23/h1-6,8-11,13-14,16-18,20,36H,15,19H2
InChIKeyVTXJUMSSLABTBG-UHFFFAOYSA-N
MW508.95 g/mol
LogP7.02
Rot. Bonds6

About N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 58920095) has the molecular formula C29H21ClF4N2 and a molecular weight of 508.95 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine
PubChem CID58920095
Molecular FormulaC29H21ClF4N2
Molecular Weight508.95 g/mol
Exact Mass508.13
IUPAC NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCC#Cc2ccccc2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H21ClF4N2/c30-25-13-14-27(35-20-25)28(19-22-10-5-2-6-11-22,36-15-7-12-21-8-3-1-4-9-21)23-16-24(29(32,33)34)18-26(31)17-23/h1-6,8-11,13-14,16-18,20,36H,15,19H2
InChIKeyVTXJUMSSLABTBG-UHFFFAOYSA-N
XLogP7.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.95
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine (CID 58920095) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCC#Cc2ccccc2)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is VTXJUMSSLABTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF4N2/c30-25-13-14-27(35-20-25)28(19-22-10-5-2-6-11-22,36-15-7-12-21-8-3-1-4-9-21)23-16-24(29(32,33)34)18-26(31)17-23/h1-6,8-11,13-14,16-18,20,36H,15,19H2.
What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine?
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 508.95 g/mol, XLogP of 7.02, 6 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]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 58920095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).