(3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide

C26H23F4N3O4S — CID 134474789

IUPAC(3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@H]1C[C@H]2COC[C@H]2C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23F4N3O4S/c27-18-5-7-20(8-6-18)38(35,36)24-21(9-16-12-37-13-22(16)24)25(34)31-11-19-10-23(33-14-32-19)15-1-3-17(4-2-15)26(28,29)30/h1-8,10,14,16,21-22,24H,9,11-13H2,(H,31,34)/t16-,21-,22+,24?/m0/s1
InChIKeyCJRKPMAXMPUREV-OKTWBSKPSA-N
MW549.55 g/mol
LogP4.04
Rot. Bonds6

About (3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide

(3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide (PubChem CID 134474789) has the molecular formula C26H23F4N3O4S and a molecular weight of 549.55 g/mol. Its IUPAC name is (3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide.

Molecular Properties

Compound Name(3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide
PubChem CID134474789
Molecular FormulaC26H23F4N3O4S
Molecular Weight549.55 g/mol
Exact Mass549.13
IUPAC Name(3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@H]1C[C@H]2COC[C@H]2C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23F4N3O4S/c27-18-5-7-20(8-6-18)38(35,36)24-21(9-16-12-37-13-22(16)24)25(34)31-11-19-10-23(33-14-32-19)15-1-3-17(4-2-15)26(28,29)30/h1-8,10,14,16,21-22,24H,9,11-13H2,(H,31,34)/t16-,21-,22+,24?/m0/s1
InChIKeyCJRKPMAXMPUREV-OKTWBSKPSA-N
XLogP4.04
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide?
The IUPAC name of (3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide (CID 134474789) is (3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide.
What is the SMILES notation for (3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide?
The canonical SMILES for (3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@H]1C[C@H]2COC[C@H]2C1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide?
The InChIKey is CJRKPMAXMPUREV-OKTWBSKPSA-N. The full InChI is InChI=1S/C26H23F4N3O4S/c27-18-5-7-20(8-6-18)38(35,36)24-21(9-16-12-37-13-22(16)24)25(34)31-11-19-10-23(33-14-32-19)15-1-3-17(4-2-15)26(28,29)30/h1-8,10,14,16,21-22,24H,9,11-13H2,(H,31,34)/t16-,21-,22+,24?/m0/s1.
What are the key properties of (3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide?
(3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide has a molecular weight of 549.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6aR)-4-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-carboxamide is sourced from PubChem (CID 134474789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).