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

C27H35F3N4O2 — CID 166025619

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-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)c1
InChIInChI=1S/C27H35F3N4O2/c1-17-12-20(25(36)31-3)9-8-19(17)13-22(34(4)5)16-33-24(35)14-23(21-7-6-18(2)32-15-21)26(10-11-26)27(28,29)30/h6-9,12,15,22-23H,10-11,13-14,16H2,1-5H3,(H,31,36)(H,33,35)/t22-,23+/m0/s1
InChIKeyKYVCRPOCXCAGDL-XZOQPEGZSA-N
MW504.60 g/mol
LogP4.16
Rot. Bonds10

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

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide (PubChem CID 166025619) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide
PubChem CID166025619
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-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)c1
InChIInChI=1S/C27H35F3N4O2/c1-17-12-20(25(36)31-3)9-8-19(17)13-22(34(4)5)16-33-24(35)14-23(21-7-6-18(2)32-15-21)26(10-11-26)27(28,29)30/h6-9,12,15,22-23H,10-11,13-14,16H2,1-5H3,(H,31,36)(H,33,35)/t22-,23+/m0/s1
InChIKeyKYVCRPOCXCAGDL-XZOQPEGZSA-N
XLogP4.16
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.16
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]-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]-N,3-dimethylbenzamide (CID 166025619) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-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]-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]-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)c1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide?
The InChIKey is KYVCRPOCXCAGDL-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-17-12-20(25(36)31-3)9-8-19(17)13-22(34(4)5)16-33-24(35)14-23(21-7-6-18(2)32-15-21)26(10-11-26)27(28,29)30/h6-9,12,15,22-23H,10-11,13-14,16H2,1-5H3,(H,31,36)(H,33,35)/t22-,23+/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]-N,3-dimethylbenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide has a molecular weight of 504.60 g/mol, XLogP of 4.16, 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]-N,3-dimethylbenzamide is sourced from PubChem (CID 166025619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).