4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide

C26H32F4N4O2 — CID 165405003

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1F
InChIInChI=1S/C26H32F4N4O2/c1-16-17(7-8-20(23(16)27)24(36)31-2)12-19(34(3)4)15-33-22(35)13-21(18-6-5-11-32-14-18)25(9-10-25)26(28,29)30/h5-8,11,14,19,21H,9-10,12-13,15H2,1-4H3,(H,31,36)(H,33,35)/t19-,21+/m0/s1
InChIKeyXDCAACHKQGYJQD-PZJWPPBQSA-N
MW508.56 g/mol
LogP3.99
Rot. Bonds10

About 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide (PubChem CID 165405003) 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-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide
PubChem CID165405003
Molecular FormulaC26H32F4N4O2
Molecular Weight508.56 g/mol
Exact Mass508.25
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1F
InChIInChI=1S/C26H32F4N4O2/c1-16-17(7-8-20(23(16)27)24(36)31-2)12-19(34(3)4)15-33-22(35)13-21(18-6-5-11-32-14-18)25(9-10-25)26(28,29)30/h5-8,11,14,19,21H,9-10,12-13,15H2,1-4H3,(H,31,36)(H,33,35)/t19-,21+/m0/s1
InChIKeyXDCAACHKQGYJQD-PZJWPPBQSA-N
XLogP3.99
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.99
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-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide (CID 165405003) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1F.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide?
The InChIKey is XDCAACHKQGYJQD-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H32F4N4O2/c1-16-17(7-8-20(23(16)27)24(36)31-2)12-19(34(3)4)15-33-22(35)13-21(18-6-5-11-32-14-18)25(9-10-25)26(28,29)30/h5-8,11,14,19,21H,9-10,12-13,15H2,1-4H3,(H,31,36)(H,33,35)/t19-,21+/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide has a molecular weight of 508.56 g/mol, XLogP of 3.99, 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-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide is sourced from PubChem (CID 165405003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).