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

C23H27F4N5O2 — CID 166025501

IUPAC4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C23H27F4N5O2/c1-32(2)15(10-14-4-5-16(20(28)34)18(24)11-14)13-31-19(33)12-17(21-29-8-3-9-30-21)22(6-7-22)23(25,26)27/h3-5,8-9,11,15,17H,6-7,10,12-13H2,1-2H3,(H2,28,34)(H,31,33)/t15-,17?/m0/s1
InChIKeyLOKPVDNBLFHWDY-MYJWUSKBSA-N
MW481.49 g/mol
LogP2.82
Rot. Bonds10

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

4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (PubChem CID 166025501) has the molecular formula C23H27F4N5O2 and a molecular weight of 481.49 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
PubChem CID166025501
Molecular FormulaC23H27F4N5O2
Molecular Weight481.49 g/mol
Exact Mass481.21
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C23H27F4N5O2/c1-32(2)15(10-14-4-5-16(20(28)34)18(24)11-14)13-31-19(33)12-17(21-29-8-3-9-30-21)22(6-7-22)23(25,26)27/h3-5,8-9,11,15,17H,6-7,10,12-13H2,1-2H3,(H2,28,34)(H,31,33)/t15-,17?/m0/s1
InChIKeyLOKPVDNBLFHWDY-MYJWUSKBSA-N
XLogP2.82
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (CID 166025501) is 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is CN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The InChIKey is LOKPVDNBLFHWDY-MYJWUSKBSA-N. The full InChI is InChI=1S/C23H27F4N5O2/c1-32(2)15(10-14-4-5-16(20(28)34)18(24)11-14)13-31-19(33)12-17(21-29-8-3-9-30-21)22(6-7-22)23(25,26)27/h3-5,8-9,11,15,17H,6-7,10,12-13H2,1-2H3,(H2,28,34)(H,31,33)/t15-,17?/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide has a molecular weight of 481.49 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 166025501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).