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

C25H30F4N4O2 — CID 166025448

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccn2)C2(C(F)(F)F)CC2)N(C)C)cc1F
InChIInChI=1S/C25H30F4N4O2/c1-30-23(35)18-8-7-16(13-20(18)26)12-17(33(2)3)15-32-22(34)14-19(21-6-4-5-11-31-21)24(9-10-24)25(27,28)29/h4-8,11,13,17,19H,9-10,12,14-15H2,1-3H3,(H,30,35)(H,32,34)/t17-,19-/m0/s1
InChIKeyUQPNKGKDKMJAEA-HKUYNNGSSA-N
MW494.53 g/mol
LogP3.69
Rot. Bonds10

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

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide (PubChem CID 166025448) has the molecular formula C25H30F4N4O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
PubChem CID166025448
Molecular FormulaC25H30F4N4O2
Molecular Weight494.53 g/mol
Exact Mass494.23
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccn2)C2(C(F)(F)F)CC2)N(C)C)cc1F
InChIInChI=1S/C25H30F4N4O2/c1-30-23(35)18-8-7-16(13-20(18)26)12-17(33(2)3)15-32-22(34)14-19(21-6-4-5-11-31-21)24(9-10-24)25(27,28)29/h4-8,11,13,17,19H,9-10,12,14-15H2,1-3H3,(H,30,35)(H,32,34)/t17-,19-/m0/s1
InChIKeyUQPNKGKDKMJAEA-HKUYNNGSSA-N
XLogP3.69
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.69
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-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide (CID 166025448) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccn2)C2(C(F)(F)F)CC2)N(C)C)cc1F.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide?
The InChIKey is UQPNKGKDKMJAEA-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H30F4N4O2/c1-30-23(35)18-8-7-16(13-20(18)26)12-17(33(2)3)15-32-22(34)14-19(21-6-4-5-11-31-21)24(9-10-24)25(27,28)29/h4-8,11,13,17,19H,9-10,12,14-15H2,1-3H3,(H,30,35)(H,32,34)/t17-,19-/m0/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide has a molecular weight of 494.53 g/mol, XLogP of 3.69, 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-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 166025448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).