(3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

C23H23F4N3O — CID 66996576

IUPAC(3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESFc1ccc2[nH]c(CN[C@H]3CC[C@@H]4CN(c5ccc(OC(F)(F)F)cc5)C[C@@H]43)cc2c1
InChIInChI=1S/C23H23F4N3O/c24-16-2-8-21-15(9-16)10-17(29-21)11-28-22-7-1-14-12-30(13-20(14)22)18-3-5-19(6-4-18)31-23(25,26)27/h2-6,8-10,14,20,22,28-29H,1,7,11-13H2/t14-,20+,22+/m1/s1
InChIKeyXIWFWFKNDHYOFQ-XDCJIHQESA-N
MW433.45 g/mol
LogP5.21
Rot. Bonds5

About (3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

(3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 66996576) has the molecular formula C23H23F4N3O and a molecular weight of 433.45 g/mol. Its IUPAC name is (3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name(3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID66996576
Molecular FormulaC23H23F4N3O
Molecular Weight433.45 g/mol
Exact Mass433.18
IUPAC Name(3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESFc1ccc2[nH]c(CN[C@H]3CC[C@@H]4CN(c5ccc(OC(F)(F)F)cc5)C[C@@H]43)cc2c1
InChIInChI=1S/C23H23F4N3O/c24-16-2-8-21-15(9-16)10-17(29-21)11-28-22-7-1-14-12-30(13-20(14)22)18-3-5-19(6-4-18)31-23(25,26)27/h2-6,8-10,14,20,22,28-29H,1,7,11-13H2/t14-,20+,22+/m1/s1
InChIKeyXIWFWFKNDHYOFQ-XDCJIHQESA-N
XLogP5.21
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of (3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 66996576) is (3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.
What is the SMILES notation for (3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for (3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is Fc1ccc2[nH]c(CN[C@H]3CC[C@@H]4CN(c5ccc(OC(F)(F)F)cc5)C[C@@H]43)cc2c1.
What is the InChIKey of (3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is XIWFWFKNDHYOFQ-XDCJIHQESA-N. The full InChI is InChI=1S/C23H23F4N3O/c24-16-2-8-21-15(9-16)10-17(29-21)11-28-22-7-1-14-12-30(13-20(14)22)18-3-5-19(6-4-18)31-23(25,26)27/h2-6,8-10,14,20,22,28-29H,1,7,11-13H2/t14-,20+,22+/m1/s1.
What are the key properties of (3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
(3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 433.45 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 66996576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).