1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate

C44H46Cl2F6N6O8 — CID 160860733

IUPAC1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(Cl)c4C(F)(F)F)C[C@H]3C2)n1.O=C(O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(Cl)c4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C24H27ClF3N3O4.C20H19ClF3N3O4/c1-23(2,3)35-21(32)19-7-8-31(29-19)22(33)30-11-15-9-17(10-16(15)12-30)34-13-14-5-4-6-18(25)20(14)24(26,27)28;21-15-3-1-2-11(17(15)20(22,23)24)10-31-14-6-12-8-26(9-13(12)7-14)19(30)27-5-4-16(25-27)18(28)29/h4-8,15-17H,9-13H2,1-3H3;1-5,12-14H,6-10H2,(H,28,29)/t15-,16+,17?;12-,13+,14?
InChIKeySKLHOMZVYSDYQK-GMIKWCPYSA-N
MW971.78 g/mol
LogP9.55
Rot. Bonds8

About 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate

1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate (PubChem CID 160860733) has the molecular formula C44H46Cl2F6N6O8 and a molecular weight of 971.78 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
PubChem CID160860733
Molecular FormulaC44H46Cl2F6N6O8
Molecular Weight971.78 g/mol
Exact Mass970.27
IUPAC Name1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(Cl)c4C(F)(F)F)C[C@H]3C2)n1.O=C(O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(Cl)c4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C24H27ClF3N3O4.C20H19ClF3N3O4/c1-23(2,3)35-21(32)19-7-8-31(29-19)22(33)30-11-15-9-17(10-16(15)12-30)34-13-14-5-4-6-18(25)20(14)24(26,27)28;21-15-3-1-2-11(17(15)20(22,23)24)10-31-14-6-12-8-26(9-13(12)7-14)19(30)27-5-4-16(25-27)18(28)29/h4-8,15-17H,9-13H2,1-3H3;1-5,12-14H,6-10H2,(H,28,29)/t15-,16+,17?;12-,13+,14?
InChIKeySKLHOMZVYSDYQK-GMIKWCPYSA-N
XLogP9.55
TPSA158.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.78
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
The IUPAC name of 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate (CID 160860733) is 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate.
What is the SMILES notation for 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
The canonical SMILES for 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate is CC(C)(C)OC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(Cl)c4C(F)(F)F)C[C@H]3C2)n1.O=C(O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(Cl)c4C(F)(F)F)C[C@H]3C2)n1.
What is the InChIKey of 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
The InChIKey is SKLHOMZVYSDYQK-GMIKWCPYSA-N. The full InChI is InChI=1S/C24H27ClF3N3O4.C20H19ClF3N3O4/c1-23(2,3)35-21(32)19-7-8-31(29-19)22(33)30-11-15-9-17(10-16(15)12-30)34-13-14-5-4-6-18(25)20(14)24(26,27)28;21-15-3-1-2-11(17(15)20(22,23)24)10-31-14-6-12-8-26(9-13(12)7-14)19(30)27-5-4-16(25-27)18(28)29/h4-8,15-17H,9-13H2,1-3H3;1-5,12-14H,6-10H2,(H,28,29)/t15-,16+,17?;12-,13+,14?.
What are the key properties of 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate?
1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate has a molecular weight of 971.78 g/mol, XLogP of 9.55, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid;tert-butyl 1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate is sourced from PubChem (CID 160860733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).