(2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide

C25H24ClF4N3O2 — CID 68769484

IUPAC(2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
SMILESCNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(F)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(16-5-8-18(26)9-6-16)33-20(17-7-10-19(27)21(13-17)35-2)11-3-15-4-12-22(32-14-15)25(28,29)30/h4-10,12-14,20,23,33H,3,11H2,1-2H3,(H,31,34)/t20-,23-/m0/s1
InChIKeyWTBWZCPAVJXSCV-REWPJTCUSA-N
MW509.93 g/mol
LogP5.65
Rot. Bonds9

About (2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide

(2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide (PubChem CID 68769484) has the molecular formula C25H24ClF4N3O2 and a molecular weight of 509.93 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
PubChem CID68769484
Molecular FormulaC25H24ClF4N3O2
Molecular Weight509.93 g/mol
Exact Mass509.15
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
SMILESCNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(F)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(16-5-8-18(26)9-6-16)33-20(17-7-10-19(27)21(13-17)35-2)11-3-15-4-12-22(32-14-15)25(28,29)30/h4-10,12-14,20,23,33H,3,11H2,1-2H3,(H,31,34)/t20-,23-/m0/s1
InChIKeyWTBWZCPAVJXSCV-REWPJTCUSA-N
XLogP5.65
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.93
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
CID 68769486
(2S)-2-[[(1S)-1-(4-chloro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-chlorophenyl)-N-methylacetamide
CID 68768522
(2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
CID 87567034
(2S)-2-(3,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
CID 87566559
(2S)-2-[[(1S)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68766345
(2S)-2-[[(1R)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 25097908
2-[[(1R)-1-(3,4-dimethylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 68766346
(2S)-2-(4-chlorophenyl)-2-[[(1R)-3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)propyl]amino]-N-methylacetamide
CID 68765806
(2S)-2-[[(1S)-1-(4-chloro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 25097635
2-[[1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methyl-2-(6-methyl-3-pyridinyl)acetamide
CID 68765406
2-(2,5-difluorophenyl)-2-[[(1R)-1-(4-fluoro-3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide
CID 87565504
(2R)-N-methyl-2-[[1-(3-methylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-phenylacetamide
CID 162555657

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide (CID 68769484) is (2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide is CNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1ccc(F)c(OC)c1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?
The InChIKey is WTBWZCPAVJXSCV-REWPJTCUSA-N. The full InChI is InChI=1S/C25H24ClF4N3O2/c1-31-24(34)23(16-5-8-18(26)9-6-16)33-20(17-7-10-19(27)21(13-17)35-2)11-3-15-4-12-22(32-14-15)25(28,29)30/h4-10,12-14,20,23,33H,3,11H2,1-2H3,(H,31,34)/t20-,23-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide?
(2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide has a molecular weight of 509.93 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-N-methylacetamide is sourced from PubChem (CID 68769484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).