(2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide

C33H32F4N2O2 — CID 70293493

IUPAC(2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESCCc1ccc(C(CCc2ccc(C(F)(F)F)cc2)N[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1OC
InChIInChI=1S/C33H32F4N2O2/c1-3-23-12-13-25(21-30(23)41-2)29(20-11-22-9-14-26(15-10-22)33(35,36)37)39-31(24-7-5-4-6-8-24)32(40)38-28-18-16-27(34)17-19-28/h4-10,12-19,21,29,31,39H,3,11,20H2,1-2H3,(H,38,40)/t29?,31-/m1/s1
InChIKeyIGHJRZZQPMHPDP-ZGVDRVBQSA-N
MW564.62 g/mol
LogP8.06
Rot. Bonds11

About (2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide

(2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 70293493) has the molecular formula C33H32F4N2O2 and a molecular weight of 564.62 g/mol. Its IUPAC name is (2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide
PubChem CID70293493
Molecular FormulaC33H32F4N2O2
Molecular Weight564.62 g/mol
Exact Mass564.24
IUPAC Name(2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESCCc1ccc(C(CCc2ccc(C(F)(F)F)cc2)N[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1OC
InChIInChI=1S/C33H32F4N2O2/c1-3-23-12-13-25(21-30(23)41-2)29(20-11-22-9-14-26(15-10-22)33(35,36)37)39-31(24-7-5-4-6-8-24)32(40)38-28-18-16-27(34)17-19-28/h4-10,12-19,21,29,31,39H,3,11,20H2,1-2H3,(H,38,40)/t29?,31-/m1/s1
InChIKeyIGHJRZZQPMHPDP-ZGVDRVBQSA-N
XLogP8.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide (CID 70293493) is (2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide is CCc1ccc(C(CCc2ccc(C(F)(F)F)cc2)N[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1OC.
What is the InChIKey of (2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide?
The InChIKey is IGHJRZZQPMHPDP-ZGVDRVBQSA-N. The full InChI is InChI=1S/C33H32F4N2O2/c1-3-23-12-13-25(21-30(23)41-2)29(20-11-22-9-14-26(15-10-22)33(35,36)37)39-31(24-7-5-4-6-8-24)32(40)38-28-18-16-27(34)17-19-28/h4-10,12-19,21,29,31,39H,3,11,20H2,1-2H3,(H,38,40)/t29?,31-/m1/s1.
What are the key properties of (2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide?
(2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 564.62 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(4-ethyl-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 70293493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).