N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide

C36H48F2N2O — CID 46213496

IUPACN-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
SMILESO=C(N[C@H]1CC[C@H]2CN(CCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C36H48F2N2O/c37-30-16-11-25(12-17-30)32(26-13-18-31(38)19-14-26)21-22-40-23-29-15-20-34(33(29)24-40)39-36(41)35(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h11-14,16-19,27-29,32-35H,1-10,15,20-24H2,(H,39,41)/t29-,33+,34-/m0/s1
InChIKeySIYCCBZZNCPXKJ-OZAKIQRQSA-N
MW562.79 g/mol
LogP8.09
Rot. Bonds9

About N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide

N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (PubChem CID 46213496) has the molecular formula C36H48F2N2O and a molecular weight of 562.79 g/mol. Its IUPAC name is N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide.

Molecular Properties

Compound NameN-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
PubChem CID46213496
Molecular FormulaC36H48F2N2O
Molecular Weight562.79 g/mol
Exact Mass562.37
IUPAC NameN-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
SMILESO=C(N[C@H]1CC[C@H]2CN(CCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C36H48F2N2O/c37-30-16-11-25(12-17-30)32(26-13-18-31(38)19-14-26)21-22-40-23-29-15-20-34(33(29)24-40)39-36(41)35(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h11-14,16-19,27-29,32-35H,1-10,15,20-24H2,(H,39,41)/t29-,33+,34-/m0/s1
InChIKeySIYCCBZZNCPXKJ-OZAKIQRQSA-N
XLogP8.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The IUPAC name of N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (CID 46213496) is N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide.
What is the SMILES notation for N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The canonical SMILES for N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is O=C(N[C@H]1CC[C@H]2CN(CCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]21)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The InChIKey is SIYCCBZZNCPXKJ-OZAKIQRQSA-N. The full InChI is InChI=1S/C36H48F2N2O/c37-30-16-11-25(12-17-30)32(26-13-18-31(38)19-14-26)21-22-40-23-29-15-20-34(33(29)24-40)39-36(41)35(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h11-14,16-19,27-29,32-35H,1-10,15,20-24H2,(H,39,41)/t29-,33+,34-/m0/s1.
What are the key properties of N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide has a molecular weight of 562.79 g/mol, XLogP of 8.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,6aR)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is sourced from PubChem (CID 46213496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).