(2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide

C20H29F3N4O — CID 54674468

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](N)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C20H29F3N4O/c1-19(2,3)9-14(24)18(28)25-15-8-7-12-10-27(11-13(12)15)17-6-4-5-16(26-17)20(21,22)23/h4-6,12-15H,7-11,24H2,1-3H3,(H,25,28)/t12-,13+,14+,15+/m1/s1
InChIKeyDQDSVDPPAQMYFP-QPSCCSFWSA-N
MW398.47 g/mol
LogP3.19
Rot. Bonds4

About (2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide

(2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide (PubChem CID 54674468) has the molecular formula C20H29F3N4O and a molecular weight of 398.47 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide
PubChem CID54674468
Molecular FormulaC20H29F3N4O
Molecular Weight398.47 g/mol
Exact Mass398.23
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](N)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C20H29F3N4O/c1-19(2,3)9-14(24)18(28)25-15-8-7-12-10-27(11-13(12)15)17-6-4-5-16(26-17)20(21,22)23/h4-6,12-15H,7-11,24H2,1-3H3,(H,25,28)/t12-,13+,14+,15+/m1/s1
InChIKeyDQDSVDPPAQMYFP-QPSCCSFWSA-N
XLogP3.19
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide (CID 54674468) is (2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide is CC(C)(C)C[C@H](N)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide?
The InChIKey is DQDSVDPPAQMYFP-QPSCCSFWSA-N. The full InChI is InChI=1S/C20H29F3N4O/c1-19(2,3)9-14(24)18(28)25-15-8-7-12-10-27(11-13(12)15)17-6-4-5-16(26-17)20(21,22)23/h4-6,12-15H,7-11,24H2,1-3H3,(H,25,28)/t12-,13+,14+,15+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide?
(2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide has a molecular weight of 398.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-4,4-dimethylpentanamide is sourced from PubChem (CID 54674468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).