(2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide

C19H26F3N3O2 — CID 66997431

IUPAC(2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cc3)C[C@@H]21)[C@H](C)O
InChIInChI=1S/C19H26F3N3O2/c1-11(26)17(23-2)18(27)24-16-8-3-12-9-25(10-15(12)16)14-6-4-13(5-7-14)19(20,21)22/h4-7,11-12,15-17,23,26H,3,8-10H2,1-2H3,(H,24,27)/t11-,12+,15-,16-,17-/m0/s1
InChIKeyUBDBDJUDLXBNFI-GVDRCSPZSA-N
MW385.43 g/mol
LogP2.01
Rot. Bonds5

About (2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide

(2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide (PubChem CID 66997431) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is (2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide
PubChem CID66997431
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name(2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cc3)C[C@@H]21)[C@H](C)O
InChIInChI=1S/C19H26F3N3O2/c1-11(26)17(23-2)18(27)24-16-8-3-12-9-25(10-15(12)16)14-6-4-13(5-7-14)19(20,21)22/h4-7,11-12,15-17,23,26H,3,8-10H2,1-2H3,(H,24,27)/t11-,12+,15-,16-,17-/m0/s1
InChIKeyUBDBDJUDLXBNFI-GVDRCSPZSA-N
XLogP2.01
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide?
The IUPAC name of (2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide (CID 66997431) is (2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide.
What is the SMILES notation for (2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide?
The canonical SMILES for (2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cc3)C[C@@H]21)[C@H](C)O.
What is the InChIKey of (2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide?
The InChIKey is UBDBDJUDLXBNFI-GVDRCSPZSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c1-11(26)17(23-2)18(27)24-16-8-3-12-9-25(10-15(12)16)14-6-4-13(5-7-14)19(20,21)22/h4-7,11-12,15-17,23,26H,3,8-10H2,1-2H3,(H,24,27)/t11-,12+,15-,16-,17-/m0/s1.
What are the key properties of (2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide?
(2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide has a molecular weight of 385.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-hydroxy-2-(methylamino)butanamide is sourced from PubChem (CID 66997431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).