(3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C20H20F3N7 — CID 122181976

IUPAC(3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1cc(-c2nn[nH]n2)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C20H20F3N7/c1-11-6-17(18-26-28-29-27-18)25-19(24-11)30-9-13-7-12(8-14(13)10-30)15-4-2-3-5-16(15)20(21,22)23/h2-6,12-14H,7-10H2,1H3,(H,26,27,28,29)/t12?,13-,14+
InChIKeyXGOVWOMAPLBWDT-AGUYFDCRSA-N
MW415.42 g/mol
LogP3.61
Rot. Bonds3

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

(3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 122181976) has the molecular formula C20H20F3N7 and a molecular weight of 415.42 g/mol. Its IUPAC name is (3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID122181976
Molecular FormulaC20H20F3N7
Molecular Weight415.42 g/mol
Exact Mass415.17
IUPAC Name(3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1cc(-c2nn[nH]n2)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C20H20F3N7/c1-11-6-17(18-26-28-29-27-18)25-19(24-11)30-9-13-7-12(8-14(13)10-30)15-4-2-3-5-16(15)20(21,22)23/h2-6,12-14H,7-10H2,1H3,(H,26,27,28,29)/t12?,13-,14+
InChIKeyXGOVWOMAPLBWDT-AGUYFDCRSA-N
XLogP3.61
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 122181976) is (3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Cc1cc(-c2nn[nH]n2)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.
What is the InChIKey of (3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is XGOVWOMAPLBWDT-AGUYFDCRSA-N. The full InChI is InChI=1S/C20H20F3N7/c1-11-6-17(18-26-28-29-27-18)25-19(24-11)30-9-13-7-12(8-14(13)10-30)15-4-2-3-5-16(15)20(21,22)23/h2-6,12-14H,7-10H2,1H3,(H,26,27,28,29)/t12?,13-,14+.
What are the key properties of (3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 415.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[4-methyl-6-(2H-tetrazol-5-yl)pyrimidin-2-yl]-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 122181976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).