methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate

C24H25F3N2O5S — CID 118674976

IUPACmethyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C24H25F3N2O5S/c1-34-22(30)19-11-17(35(2,32)33)7-8-21(19)28-23(31)29-12-15-9-14(10-16(15)13-29)18-5-3-4-6-20(18)24(25,26)27/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,28,31)/t14?,15-,16+
InChIKeyKRUGRRPFNGLUNS-MQVJKMGUSA-N
MW510.53 g/mol
LogP4.55
Rot. Bonds4

About methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate

methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate (PubChem CID 118674976) has the molecular formula C24H25F3N2O5S and a molecular weight of 510.53 g/mol. Its IUPAC name is methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate
PubChem CID118674976
Molecular FormulaC24H25F3N2O5S
Molecular Weight510.53 g/mol
Exact Mass510.14
IUPAC Namemethyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C24H25F3N2O5S/c1-34-22(30)19-11-17(35(2,32)33)7-8-21(19)28-23(31)29-12-15-9-14(10-16(15)13-29)18-5-3-4-6-20(18)24(25,26)27/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,28,31)/t14?,15-,16+
InChIKeyKRUGRRPFNGLUNS-MQVJKMGUSA-N
XLogP4.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate (CID 118674976) is methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate is COC(=O)c1cc(S(C)(=O)=O)ccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate?
The InChIKey is KRUGRRPFNGLUNS-MQVJKMGUSA-N. The full InChI is InChI=1S/C24H25F3N2O5S/c1-34-22(30)19-11-17(35(2,32)33)7-8-21(19)28-23(31)29-12-15-9-14(10-16(15)13-29)18-5-3-4-6-20(18)24(25,26)27/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,28,31)/t14?,15-,16+.
What are the key properties of methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate?
methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate has a molecular weight of 510.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methylsulfonylbenzoate is sourced from PubChem (CID 118674976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).