[(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid

C25H37F3N4O3 — CID 66590617

About [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid

[(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid (PubChem CID 66590617) has the molecular formula C25H37F3N4O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
• PubChem CID: 66590617
• Molecular Formula: C25H37F3N4O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.28
• IUPAC Name: [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
• SMILES: CC(C)(C)C[C@@H](C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C25H37F3N4O3/c1-23(2,3)12-18(32(22(34)35)24(4,5)6)21(33)29-17-11-10-15-13-31(14-16(15)17)20-9-7-8-19(30-20)25(26,27)28/h7-9,15-18H,10-14H2,1-6H3,(H,29,33)(H,34,35)/t15-,16+,17+,18+/m1/s1
• InChIKey: YWEJNZUUTMDHFH-OWSLCNJRSA-N
• XLogP: 5.01
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid?

The IUPAC name of [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid (CID 66590617) is [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid is CC(C)(C)C[C@@H](C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21)N(C(=O)O)C(C)(C)C.

What is the InChIKey of [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid?

The InChIKey is YWEJNZUUTMDHFH-OWSLCNJRSA-N. The full InChI is InChI=1S/C25H37F3N4O3/c1-23(2,3)12-18(32(22(34)35)24(4,5)6)21(33)29-17-11-10-15-13-31(14-16(15)17)20-9-7-8-19(30-20)25(26,27)28/h7-9,15-18H,10-14H2,1-6H3,(H,29,33)(H,34,35)/t15-,16+,17+,18+/m1/s1.

What are the key properties of [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid?

[(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid has a molecular weight of 498.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 66590617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).