(2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide

C26H25F5N2O — CID 69040515

IUPAC(2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCNC(=O)[C@H](NCC[C@@H](c1ccc(C(F)(F)F)cc1)c1cc(C)ccc1F)c1ccc(F)cc1
InChIInChI=1S/C26H25F5N2O/c1-16-3-12-23(28)22(15-16)21(17-4-8-19(9-5-17)26(29,30)31)13-14-33-24(25(34)32-2)18-6-10-20(27)11-7-18/h3-12,15,21,24,33H,13-14H2,1-2H3,(H,32,34)/t21-,24+/m0/s1
InChIKeyNXALVCQIEYWYNG-XUZZJYLKSA-N
MW476.49 g/mol
LogP5.89
Rot. Bonds8

About (2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide

(2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 69040515) has the molecular formula C26H25F5N2O and a molecular weight of 476.49 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name(2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID69040515
Molecular FormulaC26H25F5N2O
Molecular Weight476.49 g/mol
Exact Mass476.19
IUPAC Name(2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCNC(=O)[C@H](NCC[C@@H](c1ccc(C(F)(F)F)cc1)c1cc(C)ccc1F)c1ccc(F)cc1
InChIInChI=1S/C26H25F5N2O/c1-16-3-12-23(28)22(15-16)21(17-4-8-19(9-5-17)26(29,30)31)13-14-33-24(25(34)32-2)18-6-10-20(27)11-7-18/h3-12,15,21,24,33H,13-14H2,1-2H3,(H,32,34)/t21-,24+/m0/s1
InChIKeyNXALVCQIEYWYNG-XUZZJYLKSA-N
XLogP5.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of (2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (CID 69040515) is (2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for (2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for (2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide is CNC(=O)[C@H](NCC[C@@H](c1ccc(C(F)(F)F)cc1)c1cc(C)ccc1F)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is NXALVCQIEYWYNG-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H25F5N2O/c1-16-3-12-23(28)22(15-16)21(17-4-8-19(9-5-17)26(29,30)31)13-14-33-24(25(34)32-2)18-6-10-20(27)11-7-18/h3-12,15,21,24,33H,13-14H2,1-2H3,(H,32,34)/t21-,24+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
(2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 476.49 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-3-(2-fluoro-5-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 69040515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).