[(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid

C27H39F4N3O3 — CID 66590648

About [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid

[(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid (PubChem CID 66590648) has the molecular formula C27H39F4N3O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
• PubChem CID: 66590648
• Molecular Formula: C27H39F4N3O3
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.29
• IUPAC Name: [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
• SMILES: CC(C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@H]21)N(C)C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C27H39F4N3O3/c1-16(12-26(2,3)4)10-23(33(5)25(36)37)24(35)32-22-9-7-18-14-34(15-19(18)22)13-17-6-8-20(21(28)11-17)27(29,30)31/h6,8,11,16,18-19,22-23H,7,9-10,12-15H2,1-5H3,(H,32,35)(H,36,37)/t16?,18-,19+,22+,23-/m0/s1
• InChIKey: IYHRCFVUQZHKBM-APZPZMOHSA-N
• XLogP: 5.61
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid (CID 66590648) is [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid is CC(C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@H]21)N(C)C(=O)O)CC(C)(C)C.

What is the InChIKey of [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?

The InChIKey is IYHRCFVUQZHKBM-APZPZMOHSA-N. The full InChI is InChI=1S/C27H39F4N3O3/c1-16(12-26(2,3)4)10-23(33(5)25(36)37)24(35)32-22-9-7-18-14-34(15-19(18)22)13-17-6-8-20(21(28)11-17)27(29,30)31/h6,8,11,16,18-19,22-23H,7,9-10,12-15H2,1-5H3,(H,32,35)(H,36,37)/t16?,18-,19+,22+,23-/m0/s1.

What are the key properties of [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid has a molecular weight of 529.62 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66590648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).