(2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide

C25H25ClF3N3O — CID 69041144

IUPAC(2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@H](c1ccccc1)N(CCCc1ccc(C(F)(F)F)nc1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C25H25ClF3N3O/c1-17-15-20(11-12-21(17)26)32(23(24(33)30-2)19-8-4-3-5-9-19)14-6-7-18-10-13-22(31-16-18)25(27,28)29/h3-5,8-13,15-16,23H,6-7,14H2,1-2H3,(H,30,33)/t23-/m0/s1
InChIKeyZEQDQQUFLWRXSG-QHCPKHFHSA-N
MW475.94 g/mol
LogP5.99
Rot. Bonds8

About (2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide

(2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide (PubChem CID 69041144) has the molecular formula C25H25ClF3N3O and a molecular weight of 475.94 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide
PubChem CID69041144
Molecular FormulaC25H25ClF3N3O
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Name(2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@H](c1ccccc1)N(CCCc1ccc(C(F)(F)F)nc1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C25H25ClF3N3O/c1-17-15-20(11-12-21(17)26)32(23(24(33)30-2)19-8-4-3-5-9-19)14-6-7-18-10-13-22(31-16-18)25(27,28)29/h3-5,8-13,15-16,23H,6-7,14H2,1-2H3,(H,30,33)/t23-/m0/s1
InChIKeyZEQDQQUFLWRXSG-QHCPKHFHSA-N
XLogP5.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide (CID 69041144) is (2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide is CNC(=O)[C@H](c1ccccc1)N(CCCc1ccc(C(F)(F)F)nc1)c1ccc(Cl)c(C)c1.
What is the InChIKey of (2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide?
The InChIKey is ZEQDQQUFLWRXSG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25ClF3N3O/c1-17-15-20(11-12-21(17)26)32(23(24(33)30-2)19-8-4-3-5-9-19)14-6-7-18-10-13-22(31-16-18)25(27,28)29/h3-5,8-13,15-16,23H,6-7,14H2,1-2H3,(H,30,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide?
(2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide has a molecular weight of 475.94 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]anilino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 69041144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).