(2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide

C19H23F4N3O2 — CID 66996600

IUPAC(2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@H]1CC[C@@H]2CN(c3cccc(OC(F)(F)F)c3)C[C@@H]21)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C19H23F4N3O2/c20-12-6-17(24-8-12)18(27)25-16-5-4-11-9-26(10-15(11)16)13-2-1-3-14(7-13)28-19(21,22)23/h1-3,7,11-12,15-17,24H,4-6,8-10H2,(H,25,27)/t11-,12-,15+,16+,17+/m1/s1
InChIKeyMFJUCMMYFSYMNA-XYFLEOOXSA-N
MW401.40 g/mol
LogP2.62
Rot. Bonds4

About (2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 66996600) has the molecular formula C19H23F4N3O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is (2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID66996600
Molecular FormulaC19H23F4N3O2
Molecular Weight401.40 g/mol
Exact Mass401.17
IUPAC Name(2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@H]1CC[C@@H]2CN(c3cccc(OC(F)(F)F)c3)C[C@@H]21)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C19H23F4N3O2/c20-12-6-17(24-8-12)18(27)25-16-5-4-11-9-26(10-15(11)16)13-2-1-3-14(7-13)28-19(21,22)23/h1-3,7,11-12,15-17,24H,4-6,8-10H2,(H,25,27)/t11-,12-,15+,16+,17+/m1/s1
InChIKeyMFJUCMMYFSYMNA-XYFLEOOXSA-N
XLogP2.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide (CID 66996600) is (2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide is O=C(N[C@H]1CC[C@@H]2CN(c3cccc(OC(F)(F)F)c3)C[C@@H]21)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is MFJUCMMYFSYMNA-XYFLEOOXSA-N. The full InChI is InChI=1S/C19H23F4N3O2/c20-12-6-17(24-8-12)18(27)25-16-5-4-11-9-26(10-15(11)16)13-2-1-3-14(7-13)28-19(21,22)23/h1-3,7,11-12,15-17,24H,4-6,8-10H2,(H,25,27)/t11-,12-,15+,16+,17+/m1/s1.
What are the key properties of (2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 401.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3aR,4S,6aS)-2-[3-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 66996600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).