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

C23H27F4N3O3 — CID 166025468

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1ccoc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C23H27F4N3O3/c1-30(2)16(9-14-3-4-17(21(28)32)19(24)10-14)12-29-20(31)11-18(15-5-8-33-13-15)22(6-7-22)23(25,26)27/h3-5,8,10,13,16,18H,6-7,9,11-12H2,1-2H3,(H2,28,32)(H,29,31)/t16-,18-/m0/s1
InChIKeyNROBWRZBQAFWPV-WMZOPIPTSA-N
MW469.48 g/mol
LogP3.62
Rot. Bonds10

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

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (PubChem CID 166025468) has the molecular formula C23H27F4N3O3 and a molecular weight of 469.48 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
PubChem CID166025468
Molecular FormulaC23H27F4N3O3
Molecular Weight469.48 g/mol
Exact Mass469.20
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)C[C@@H](c1ccoc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C23H27F4N3O3/c1-30(2)16(9-14-3-4-17(21(28)32)19(24)10-14)12-29-20(31)11-18(15-5-8-33-13-15)22(6-7-22)23(25,26)27/h3-5,8,10,13,16,18H,6-7,9,11-12H2,1-2H3,(H2,28,32)(H,29,31)/t16-,18-/m0/s1
InChIKeyNROBWRZBQAFWPV-WMZOPIPTSA-N
XLogP3.62
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 167539142
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 165405456
CID 165405211
CID 165405211
(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167631600
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025401
(3R)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(2-methyl-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 165405592
N-[2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(2-methyl-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 174189229
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (CID 166025468) is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is CN(C)[C@H](CNC(=O)C[C@@H](c1ccoc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The InChIKey is NROBWRZBQAFWPV-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H27F4N3O3/c1-30(2)16(9-14-3-4-17(21(28)32)19(24)10-14)12-29-20(31)11-18(15-5-8-33-13-15)22(6-7-22)23(25,26)27/h3-5,8,10,13,16,18H,6-7,9,11-12H2,1-2H3,(H2,28,32)(H,29,31)/t16-,18-/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide has a molecular weight of 469.48 g/mol, XLogP of 3.62, 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-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 166025468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).