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

C27H34F4N4O2 — CID 165405202

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccc(C)nc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1F
InChIInChI=1S/C27H34F4N4O2/c1-16-6-7-19(14-33-16)22(26(10-11-26)27(29,30)31)13-23(36)34-15-20(35(4)5)12-18-8-9-21(25(37)32-3)24(28)17(18)2/h6-9,14,20,22H,10-13,15H2,1-5H3,(H,32,37)(H,34,36)/t20-,22+/m0/s1
InChIKeySVDYCUIVCBONJX-RBBKRZOGSA-N
MW522.59 g/mol
LogP4.30
Rot. Bonds10

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

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide (PubChem CID 165405202) has the molecular formula C27H34F4N4O2 and a molecular weight of 522.59 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-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide
PubChem CID165405202
Molecular FormulaC27H34F4N4O2
Molecular Weight522.59 g/mol
Exact Mass522.26
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccc(C)nc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1F
InChIInChI=1S/C27H34F4N4O2/c1-16-6-7-19(14-33-16)22(26(10-11-26)27(29,30)31)13-23(36)34-15-20(35(4)5)12-18-8-9-21(25(37)32-3)24(28)17(18)2/h6-9,14,20,22H,10-13,15H2,1-5H3,(H,32,37)(H,34,36)/t20-,22+/m0/s1
InChIKeySVDYCUIVCBONJX-RBBKRZOGSA-N
XLogP4.30
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.30
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-N,3-dimethylbenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide (CID 165405202) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-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-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccc(C)nc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1F.
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-N,3-dimethylbenzamide?
The InChIKey is SVDYCUIVCBONJX-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H34F4N4O2/c1-16-6-7-19(14-33-16)22(26(10-11-26)27(29,30)31)13-23(36)34-15-20(35(4)5)12-18-8-9-21(25(37)32-3)24(28)17(18)2/h6-9,14,20,22H,10-13,15H2,1-5H3,(H,32,37)(H,34,36)/t20-,22+/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-N,3-dimethylbenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N,3-dimethylbenzamide has a molecular weight of 522.59 g/mol, XLogP of 4.30, 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-N,3-dimethylbenzamide is sourced from PubChem (CID 165405202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).