4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide

C26H32F4N4O2 — CID 166025484

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide
SMILESCc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C26H32F4N4O2/c1-15-5-6-18(13-32-15)21(25(9-10-25)26(28,29)30)12-22(35)33-14-19(34(3)4)11-17-7-8-20(24(31)36)23(27)16(17)2/h5-8,13,19,21H,9-12,14H2,1-4H3,(H2,31,36)(H,33,35)/t19-,21+/m0/s1
InChIKeyBTLBZHYTOURECZ-PZJWPPBQSA-N
MW508.56 g/mol
LogP4.04
Rot. Bonds10

About 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide (PubChem CID 166025484) has the molecular formula C26H32F4N4O2 and a molecular weight of 508.56 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide
PubChem CID166025484
Molecular FormulaC26H32F4N4O2
Molecular Weight508.56 g/mol
Exact Mass508.25
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide
SMILESCc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2(C(F)(F)F)CC2)cn1
InChIInChI=1S/C26H32F4N4O2/c1-15-5-6-18(13-32-15)21(25(9-10-25)26(28,29)30)12-22(35)33-14-19(34(3)4)11-17-7-8-20(24(31)36)23(27)16(17)2/h5-8,13,19,21H,9-12,14H2,1-4H3,(H2,31,36)(H,33,35)/t19-,21+/m0/s1
InChIKeyBTLBZHYTOURECZ-PZJWPPBQSA-N
XLogP4.04
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide (CID 166025484) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide is Cc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2C)N(C)C)C2(C(F)(F)F)CC2)cn1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide?
The InChIKey is BTLBZHYTOURECZ-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H32F4N4O2/c1-15-5-6-18(13-32-15)21(25(9-10-25)26(28,29)30)12-22(35)33-14-19(34(3)4)11-17-7-8-20(24(31)36)23(27)16(17)2/h5-8,13,19,21H,9-12,14H2,1-4H3,(H2,31,36)(H,33,35)/t19-,21+/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide has a molecular weight of 508.56 g/mol, XLogP of 4.04, 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-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 166025484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).