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

C24H27ClF4N4O2 — CID 165405407

IUPAC4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ccc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C24H27ClF4N4O2/c1-33(2)16(9-14-3-5-17(22(30)35)19(26)10-14)13-32-21(34)11-18(20-6-4-15(25)12-31-20)23(7-8-23)24(27,28)29/h3-6,10,12,16,18H,7-9,11,13H2,1-2H3,(H2,30,35)(H,32,34)/t16-,18?/m0/s1
InChIKeyQNYBZKQMENYYOK-ATNAJCNCSA-N
MW514.95 g/mol
LogP4.08
Rot. Bonds10

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

4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide (PubChem CID 165405407) has the molecular formula C24H27ClF4N4O2 and a molecular weight of 514.95 g/mol. Its IUPAC name is 4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide
PubChem CID165405407
Molecular FormulaC24H27ClF4N4O2
Molecular Weight514.95 g/mol
Exact Mass514.18
IUPAC Name4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ccc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C24H27ClF4N4O2/c1-33(2)16(9-14-3-5-17(22(30)35)19(26)10-14)13-32-21(34)11-18(20-6-4-15(25)12-31-20)23(7-8-23)24(27,28)29/h3-6,10,12,16,18H,7-9,11,13H2,1-2H3,(H2,30,35)(H,32,34)/t16-,18?/m0/s1
InChIKeyQNYBZKQMENYYOK-ATNAJCNCSA-N
XLogP4.08
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-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 4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide?
The IUPAC name of 4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide (CID 165405407) is 4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide is CN(C)[C@H](CNC(=O)CC(c1ccc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.
What is the InChIKey of 4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide?
The InChIKey is QNYBZKQMENYYOK-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H27ClF4N4O2/c1-33(2)16(9-14-3-5-17(22(30)35)19(26)10-14)13-32-21(34)11-18(20-6-4-15(25)12-31-20)23(7-8-23)24(27,28)29/h3-6,10,12,16,18H,7-9,11,13H2,1-2H3,(H2,30,35)(H,32,34)/t16-,18?/m0/s1.
What are the key properties of 4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide?
4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide has a molecular weight of 514.95 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[3-(5-chloro-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2-fluorobenzamide is sourced from PubChem (CID 165405407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).