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

C29H41F3N2O3S — CID 66589968

IUPACN-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-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)Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H41F3N2O3S/c30-29(31,32)24-13-7-8-20(16-24)19-38(36,37)34-17-23-14-15-26(25(23)18-34)33-28(35)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h7-8,13,16,21-23,25-27H,1-6,9-12,14-15,17-19H2,(H,33,35)/t23-,25+,26-/m0/s1
InChIKeyKOUVDPWSHWMPBZ-DMDYGQEQSA-N
MW554.72 g/mol
LogP6.14
Rot. Bonds7

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

N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (PubChem CID 66589968) has the molecular formula C29H41F3N2O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-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]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
PubChem CID66589968
Molecular FormulaC29H41F3N2O3S
Molecular Weight554.72 g/mol
Exact Mass554.28
IUPAC NameN-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-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)Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H41F3N2O3S/c30-29(31,32)24-13-7-8-20(16-24)19-38(36,37)34-17-23-14-15-26(25(23)18-34)33-28(35)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h7-8,13,16,21-23,25-27H,1-6,9-12,14-15,17-19H2,(H,33,35)/t23-,25+,26-/m0/s1
InChIKeyKOUVDPWSHWMPBZ-DMDYGQEQSA-N
XLogP6.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 56.14
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]methylsulfonyl]-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]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide (CID 66589968) is N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-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]methylsulfonyl]-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]methylsulfonyl]-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)Cc3cccc(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]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
The InChIKey is KOUVDPWSHWMPBZ-DMDYGQEQSA-N. The full InChI is InChI=1S/C29H41F3N2O3S/c30-29(31,32)24-13-7-8-20(16-24)19-38(36,37)34-17-23-14-15-26(25(23)18-34)33-28(35)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h7-8,13,16,21-23,25-27H,1-6,9-12,14-15,17-19H2,(H,33,35)/t23-,25+,26-/m0/s1.
What are the key properties of N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide?
N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide has a molecular weight of 554.72 g/mol, XLogP of 6.14, 7 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]methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide is sourced from PubChem (CID 66589968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).