2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

C25H23ClF4N2O — CID 68767356

IUPAC2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)C(N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C25H23ClF4N2O/c1-31-24(33)23(17-5-3-2-4-6-17)32-22(18-10-13-21(27)20(26)15-18)14-9-16-7-11-19(12-8-16)25(28,29)30/h2-8,10-13,15,22-23,32H,9,14H2,1H3,(H,31,33)/t22-,23?/m0/s1
InChIKeyJBBQRIGJXWWBJU-NQCNTLBGSA-N
MW478.92 g/mol
LogP6.25
Rot. Bonds8

About 2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 68767356) has the molecular formula C25H23ClF4N2O and a molecular weight of 478.92 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
PubChem CID68767356
Molecular FormulaC25H23ClF4N2O
Molecular Weight478.92 g/mol
Exact Mass478.14
IUPAC Name2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)C(N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C25H23ClF4N2O/c1-31-24(33)23(17-5-3-2-4-6-17)32-22(18-10-13-21(27)20(26)15-18)14-9-16-7-11-19(12-8-16)25(28,29)30/h2-8,10-13,15,22-23,32H,9,14H2,1H3,(H,31,33)/t22-,23?/m0/s1
InChIKeyJBBQRIGJXWWBJU-NQCNTLBGSA-N
XLogP6.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.92
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[(1R)-1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68766674
(2S)-2-[[(1R)-1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68769278
(2R)-2-[[1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 162541004
(2R)-2-[[(1R)-1-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553802
2-[[1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68763476
(2S)-2-[[(1S)-1-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68769293
(2R)-N-methyl-2-phenyl-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetamide
CID 59553811
(2S)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 90781931
(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 90804133
(2R)-2-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553827
2-[[(1S)-1-(6-chloro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 87566254
(2R)-2-[[(1R)-1-(3-methoxy-4-propan-2-yloxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553616

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The IUPAC name of 2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 68767356) is 2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for 2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The canonical SMILES for 2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)C(N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of 2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The InChIKey is JBBQRIGJXWWBJU-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H23ClF4N2O/c1-31-24(33)23(17-5-3-2-4-6-17)32-22(18-10-13-21(27)20(26)15-18)14-9-16-7-11-19(12-8-16)25(28,29)30/h2-8,10-13,15,22-23,32H,9,14H2,1H3,(H,31,33)/t22-,23?/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 478.92 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-chloro-4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 68767356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).