3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide

C23H25Cl2F4N5O2 — CID 166025434

IUPAC3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1Cl
InChIInChI=1S/C23H25Cl2F4N5O2/c1-34(2)14(7-12-3-4-15(20(30)36)19(26)18(12)25)11-31-17(35)8-16(21-32-9-13(24)10-33-21)22(5-6-22)23(27,28)29/h3-4,9-10,14,16H,5-8,11H2,1-2H3,(H2,30,36)(H,31,35)/t14-,16?/m0/s1
InChIKeyRTTDBULPJSDYCR-LBAUFKAWSA-N
MW550.38 g/mol
LogP4.13
Rot. Bonds10

About 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide

3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide (PubChem CID 166025434) has the molecular formula C23H25Cl2F4N5O2 and a molecular weight of 550.38 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide
PubChem CID166025434
Molecular FormulaC23H25Cl2F4N5O2
Molecular Weight550.38 g/mol
Exact Mass549.13
IUPAC Name3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1Cl
InChIInChI=1S/C23H25Cl2F4N5O2/c1-34(2)14(7-12-3-4-15(20(30)36)19(26)18(12)25)11-31-17(35)8-16(21-32-9-13(24)10-33-21)22(5-6-22)23(27,28)29/h3-4,9-10,14,16H,5-8,11H2,1-2H3,(H2,30,36)(H,31,35)/t14-,16?/m0/s1
InChIKeyRTTDBULPJSDYCR-LBAUFKAWSA-N
XLogP4.13
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.38
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)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 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide?
The IUPAC name of 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide (CID 166025434) is 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide?
The canonical SMILES for 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide is CN(C)[C@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1Cl.
What is the InChIKey of 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide?
The InChIKey is RTTDBULPJSDYCR-LBAUFKAWSA-N. The full InChI is InChI=1S/C23H25Cl2F4N5O2/c1-34(2)14(7-12-3-4-15(20(30)36)19(26)18(12)25)11-31-17(35)8-16(21-32-9-13(24)10-33-21)22(5-6-22)23(27,28)29/h3-4,9-10,14,16H,5-8,11H2,1-2H3,(H2,30,36)(H,31,35)/t14-,16?/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide?
3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide has a molecular weight of 550.38 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-3-[[3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide is sourced from PubChem (CID 166025434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).