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

C28H39F3N2O3S — CID 54674007

IUPACN-[(3aS,4S,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-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(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H39F3N2O3S/c29-28(30,31)22-12-7-13-23(16-22)37(35,36)33-17-21-14-15-25(24(21)18-33)32-27(34)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h7,12-13,16,19-21,24-26H,1-6,8-11,14-15,17-18H2,(H,32,34)/t21-,24+,25-/m0/s1
InChIKeySQJSDQPQHGPOKD-GPUOULLFSA-N
MW540.69 g/mol
LogP6.00
Rot. Bonds6

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

N-[(3aS,4S,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (PubChem CID 54674007) has the molecular formula C28H39F3N2O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[(3aS,4S,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-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-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
PubChem CID54674007
Molecular FormulaC28H39F3N2O3S
Molecular Weight540.69 g/mol
Exact Mass540.26
IUPAC NameN-[(3aS,4S,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-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(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H39F3N2O3S/c29-28(30,31)22-12-7-13-23(16-22)37(35,36)33-17-21-14-15-25(24(21)18-33)32-27(34)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h7,12-13,16,19-21,24-26H,1-6,8-11,14-15,17-18H2,(H,32,34)/t21-,24+,25-/m0/s1
InChIKeySQJSDQPQHGPOKD-GPUOULLFSA-N
XLogP6.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-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-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (CID 54674007) is N-[(3aS,4S,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-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-(trifluoromethyl)phenyl]sulfonyl-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-(trifluoromethyl)phenyl]sulfonyl-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(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-[(3aS,4S,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The InChIKey is SQJSDQPQHGPOKD-GPUOULLFSA-N. The full InChI is InChI=1S/C28H39F3N2O3S/c29-28(30,31)22-12-7-13-23(16-22)37(35,36)33-17-21-14-15-25(24(21)18-33)32-27(34)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h7,12-13,16,19-21,24-26H,1-6,8-11,14-15,17-18H2,(H,32,34)/t21-,24+,25-/m0/s1.
What are the key properties of N-[(3aS,4S,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
N-[(3aS,4S,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide has a molecular weight of 540.69 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is sourced from PubChem (CID 54674007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).