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

C17H21F4N3OS — CID 66997606

IUPAC(2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@H](F)CN1[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)s3)C[C@@H]21
InChIInChI=1S/C17H21F4N3OS/c18-10-5-13(16(22)25)24(7-10)12-2-1-9-6-23(8-11(9)12)15-4-3-14(26-15)17(19,20)21/h3-4,9-13H,1-2,5-8H2,(H2,22,25)/t9-,10+,11+,12+,13+/m1/s1
InChIKeySQTIGSHNGGNLQC-MOLYVOAJSA-N
MW391.43 g/mol
LogP2.88
Rot. Bonds3

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

(2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 66997606) has the molecular formula C17H21F4N3OS and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID66997606
Molecular FormulaC17H21F4N3OS
Molecular Weight391.43 g/mol
Exact Mass391.13
IUPAC Name(2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@H](F)CN1[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)s3)C[C@@H]21
InChIInChI=1S/C17H21F4N3OS/c18-10-5-13(16(22)25)24(7-10)12-2-1-9-6-23(8-11(9)12)15-4-3-14(26-15)17(19,20)21/h3-4,9-13H,1-2,5-8H2,(H2,22,25)/t9-,10+,11+,12+,13+/m1/s1
InChIKeySQTIGSHNGGNLQC-MOLYVOAJSA-N
XLogP2.88
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-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)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide (CID 66997606) is (2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-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)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@H](F)CN1[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)s3)C[C@@H]21.
What is the InChIKey of (2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SQTIGSHNGGNLQC-MOLYVOAJSA-N. The full InChI is InChI=1S/C17H21F4N3OS/c18-10-5-13(16(22)25)24(7-10)12-2-1-9-6-23(8-11(9)12)15-4-3-14(26-15)17(19,20)21/h3-4,9-13H,1-2,5-8H2,(H2,22,25)/t9-,10+,11+,12+,13+/m1/s1.
What are the key properties of (2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-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 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 66997606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).