(2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide

C24H25F4N3OS — CID 69041237

IUPAC(2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCNC(=O)[C@H](NCC[C@@H](c1ccc(C(F)(F)F)cc1)c1sc(C)nc1C)c1ccc(F)cc1
InChIInChI=1S/C24H25F4N3OS/c1-14-22(33-15(2)31-14)20(16-4-8-18(9-5-16)24(26,27)28)12-13-30-21(23(32)29-3)17-6-10-19(25)11-7-17/h4-11,20-21,30H,12-13H2,1-3H3,(H,29,32)/t20-,21+/m0/s1
InChIKeyVMQVHOFLSVNSMZ-LEWJYISDSA-N
MW479.54 g/mol
LogP5.52
Rot. Bonds8

About (2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide

(2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 69041237) has the molecular formula C24H25F4N3OS and a molecular weight of 479.54 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name(2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID69041237
Molecular FormulaC24H25F4N3OS
Molecular Weight479.54 g/mol
Exact Mass479.17
IUPAC Name(2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCNC(=O)[C@H](NCC[C@@H](c1ccc(C(F)(F)F)cc1)c1sc(C)nc1C)c1ccc(F)cc1
InChIInChI=1S/C24H25F4N3OS/c1-14-22(33-15(2)31-14)20(16-4-8-18(9-5-16)24(26,27)28)12-13-30-21(23(32)29-3)17-6-10-19(25)11-7-17/h4-11,20-21,30H,12-13H2,1-3H3,(H,29,32)/t20-,21+/m0/s1
InChIKeyVMQVHOFLSVNSMZ-LEWJYISDSA-N
XLogP5.52
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of (2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (CID 69041237) is (2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for (2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for (2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-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)c1sc(C)nc1C)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is VMQVHOFLSVNSMZ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H25F4N3OS/c1-14-22(33-15(2)31-14)20(16-4-8-18(9-5-16)24(26,27)28)12-13-30-21(23(32)29-3)17-6-10-19(25)11-7-17/h4-11,20-21,30H,12-13H2,1-3H3,(H,29,32)/t20-,21+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?
(2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 479.54 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 69041237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).