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

C23H27F4N5O2 — CID 166025323

IUPAC4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1cncnc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C23H27F4N5O2/c1-32(2)16(7-14-3-4-17(21(28)34)19(24)8-14)12-31-20(33)9-18(15-10-29-13-30-11-15)22(5-6-22)23(25,26)27/h3-4,8,10-11,13,16,18H,5-7,9,12H2,1-2H3,(H2,28,34)(H,31,33)/t16-,18?/m0/s1
InChIKeyBFYQMBXMNCVSOE-ATNAJCNCSA-N
MW481.49 g/mol
LogP2.82
Rot. Bonds10

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

4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (PubChem CID 166025323) 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-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
PubChem CID166025323
Molecular FormulaC23H27F4N5O2
Molecular Weight481.49 g/mol
Exact Mass481.21
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1cncnc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C23H27F4N5O2/c1-32(2)16(7-14-3-4-17(21(28)34)19(24)8-14)12-31-20(33)9-18(15-10-29-13-30-11-15)22(5-6-22)23(25,26)27/h3-4,8,10-11,13,16,18H,5-7,9,12H2,1-2H3,(H2,28,34)(H,31,33)/t16-,18?/m0/s1
InChIKeyBFYQMBXMNCVSOE-ATNAJCNCSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (CID 166025323) is 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is CN(C)[C@H](CNC(=O)CC(c1cncnc1)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-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The InChIKey is BFYQMBXMNCVSOE-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H27F4N5O2/c1-32(2)16(7-14-3-4-17(21(28)34)19(24)8-14)12-31-20(33)9-18(15-10-29-13-30-11-15)22(5-6-22)23(25,26)27/h3-4,8,10-11,13,16,18H,5-7,9,12H2,1-2H3,(H2,28,34)(H,31,33)/t16-,18?/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-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-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 166025323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).