4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

C23H27F4N3O2S — CID 167539142

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cccs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C23H27F4N3O2S/c1-30(2)15(10-14-5-6-16(21(28)32)18(24)11-14)13-29-20(31)12-17(19-4-3-9-33-19)22(7-8-22)23(25,26)27/h3-6,9,11,15,17H,7-8,10,12-13H2,1-2H3,(H2,28,32)(H,29,31)/t15-,17-/m0/s1
InChIKeyOHACXHSHIXXYLV-RDJZCZTQSA-N
MW485.55 g/mol
LogP4.09
Rot. Bonds10

About 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (PubChem CID 167539142) has the molecular formula C23H27F4N3O2S and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
PubChem CID167539142
Molecular FormulaC23H27F4N3O2S
Molecular Weight485.55 g/mol
Exact Mass485.18
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1cccs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C23H27F4N3O2S/c1-30(2)15(10-14-5-6-16(21(28)32)18(24)11-14)13-29-20(31)12-17(19-4-3-9-33-19)22(7-8-22)23(25,26)27/h3-6,9,11,15,17H,7-8,10,12-13H2,1-2H3,(H2,28,32)(H,29,31)/t15-,17-/m0/s1
InChIKeyOHACXHSHIXXYLV-RDJZCZTQSA-N
XLogP4.09
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 165405456
4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 175526182
4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 166025323
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 166025519
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 166025468
(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167631600
CID 165405211
CID 165405211
3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide
CID 166025434
N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 175526140
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025401
[[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium
CID 165405370
(3R)-N-[(2S)-2-(dimethylamino)-3-(7-fluoro-1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025285

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (CID 167539142) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is CN(C)[C@H](CNC(=O)C[C@@H](c1cccs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The InChIKey is OHACXHSHIXXYLV-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H27F4N3O2S/c1-30(2)15(10-14-5-6-16(21(28)32)18(24)11-14)13-29-20(31)12-17(19-4-3-9-33-19)22(7-8-22)23(25,26)27/h3-6,9,11,15,17H,7-8,10,12-13H2,1-2H3,(H2,28,32)(H,29,31)/t15-,17-/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide has a molecular weight of 485.55 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 167539142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).