[6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate

C19H21F3N4O3 — CID 174624167

IUPAC[6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1
InChIInChI=1S/C19H21F3N4O3/c1-12(27)29-14-6-7-17(23-9-14)25-18(28)15(8-13-4-2-3-5-13)26-10-16(24-11-26)19(20,21)22/h6-7,9-11,13,15H,2-5,8H2,1H3,(H,23,25,28)/t15-/m0/s1
InChIKeyCRMKEBLKKTWLLK-HNNXBMFYSA-N
MW410.40 g/mol
LogP3.98
Rot. Bonds6

About [6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate

[6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate (PubChem CID 174624167) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is [6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate
PubChem CID174624167
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name[6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1
InChIInChI=1S/C19H21F3N4O3/c1-12(27)29-14-6-7-17(23-9-14)25-18(28)15(8-13-4-2-3-5-13)26-10-16(24-11-26)19(20,21)22/h6-7,9-11,13,15H,2-5,8H2,1H3,(H,23,25,28)/t15-/m0/s1
InChIKeyCRMKEBLKKTWLLK-HNNXBMFYSA-N
XLogP3.98
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate?
The IUPAC name of [6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate (CID 174624167) is [6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate.
What is the SMILES notation for [6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate?
The canonical SMILES for [6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate is CC(=O)Oc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1.
What is the InChIKey of [6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate?
The InChIKey is CRMKEBLKKTWLLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-12(27)29-14-6-7-17(23-9-14)25-18(28)15(8-13-4-2-3-5-13)26-10-16(24-11-26)19(20,21)22/h6-7,9-11,13,15H,2-5,8H2,1H3,(H,23,25,28)/t15-/m0/s1.
What are the key properties of [6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate?
[6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate has a molecular weight of 410.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]-3-pyridinyl] acetate is sourced from PubChem (CID 174624167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).