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

C17H21F4N3OS — CID 66996930

IUPAC(2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-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(c3ccsc3C(F)(F)F)C[C@@H]21)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C17H21F4N3OS/c18-10-5-13(22-6-10)16(25)23-12-2-1-9-7-24(8-11(9)12)14-3-4-26-15(14)17(19,20)21/h3-4,9-13,22H,1-2,5-8H2,(H,23,25)/t9-,10+,11+,12+,13+/m1/s1
InChIKeyVKDDCPZDOSALGU-MOLYVOAJSA-N
MW391.43 g/mol
LogP2.80
Rot. Bonds3

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

(2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 66996930) has the molecular formula C17H21F4N3OS and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID66996930
Molecular FormulaC17H21F4N3OS
Molecular Weight391.43 g/mol
Exact Mass391.13
IUPAC Name(2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-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(c3ccsc3C(F)(F)F)C[C@@H]21)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C17H21F4N3OS/c18-10-5-13(22-6-10)16(25)23-12-2-1-9-7-24(8-11(9)12)14-3-4-26-15(14)17(19,20)21/h3-4,9-13,22H,1-2,5-8H2,(H,23,25)/t9-,10+,11+,12+,13+/m1/s1
InChIKeyVKDDCPZDOSALGU-MOLYVOAJSA-N
XLogP2.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-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,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide (CID 66996930) is (2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-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(c3ccsc3C(F)(F)F)C[C@@H]21)[C@@H]1C[C@H](F)CN1.
What is the InChIKey of (2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is VKDDCPZDOSALGU-MOLYVOAJSA-N. The full InChI is InChI=1S/C17H21F4N3OS/c18-10-5-13(22-6-10)16(25)23-12-2-1-9-7-24(8-11(9)12)14-3-4-26-15(14)17(19,20)21/h3-4,9-13,22H,1-2,5-8H2,(H,23,25)/t9-,10+,11+,12+,13+/m1/s1.
What are the key properties of (2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 66996930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).