(3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C22H22F3N3O2 — CID 118684195

IUPAC(3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESC=C(O)c1cccnc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H22F3N3O2/c1-13(29)17-6-4-8-26-20(17)27-21(30)28-11-15-9-14(10-16(15)12-28)18-5-2-3-7-19(18)22(23,24)25/h2-8,14-16,29H,1,9-12H2,(H,26,27,30)/t14?,15-,16+
InChIKeyOEXHDSAPYHAXBQ-MQVJKMGUSA-N
MW417.43 g/mol
LogP5.29
Rot. Bonds3

About (3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

(3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 118684195) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID118684195
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESC=C(O)c1cccnc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H22F3N3O2/c1-13(29)17-6-4-8-26-20(17)27-21(30)28-11-15-9-14(10-16(15)12-28)18-5-2-3-7-19(18)22(23,24)25/h2-8,14-16,29H,1,9-12H2,(H,26,27,30)/t14?,15-,16+
InChIKeyOEXHDSAPYHAXBQ-MQVJKMGUSA-N
XLogP5.29
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 118684195) is (3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is C=C(O)c1cccnc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is OEXHDSAPYHAXBQ-MQVJKMGUSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-13(29)17-6-4-8-26-20(17)27-21(30)28-11-15-9-14(10-16(15)12-28)18-5-2-3-7-19(18)22(23,24)25/h2-8,14-16,29H,1,9-12H2,(H,26,27,30)/t14?,15-,16+.
What are the key properties of (3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
(3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[3-(1-hydroxyethenyl)-2-pyridinyl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 118684195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).