2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone

C27H22F8N2O3S — CID 159424077

IUPAC2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone
SMILESO=C(CC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccncn1
InChIInChI=1S/C27H22F8N2O3S/c28-20-5-7-21(8-6-20)41(39,40)24(12-9-17(10-13-24)15-23(38)22-11-14-36-16-37-22)18-1-3-19(4-2-18)25(29,26(30,31)32)27(33,34)35/h1-8,11,14,16-17H,9-10,12-13,15H2
InChIKeyLQCXKUUZVNMJND-UHFFFAOYSA-N
MW606.54 g/mol
LogP7.04
Rot. Bonds7

About 2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone

2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone (PubChem CID 159424077) has the molecular formula C27H22F8N2O3S and a molecular weight of 606.54 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone
PubChem CID159424077
Molecular FormulaC27H22F8N2O3S
Molecular Weight606.54 g/mol
Exact Mass606.12
IUPAC Name2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone
SMILESO=C(CC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccncn1
InChIInChI=1S/C27H22F8N2O3S/c28-20-5-7-21(8-6-20)41(39,40)24(12-9-17(10-13-24)15-23(38)22-11-14-36-16-37-22)18-1-3-19(4-2-18)25(29,26(30,31)32)27(33,34)35/h1-8,11,14,16-17H,9-10,12-13,15H2
InChIKeyLQCXKUUZVNMJND-UHFFFAOYSA-N
XLogP7.04
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone (CID 159424077) is 2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone is O=C(CC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccncn1.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone?
The InChIKey is LQCXKUUZVNMJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F8N2O3S/c28-20-5-7-21(8-6-20)41(39,40)24(12-9-17(10-13-24)15-23(38)22-11-14-36-16-37-22)18-1-3-19(4-2-18)25(29,26(30,31)32)27(33,34)35/h1-8,11,14,16-17H,9-10,12-13,15H2.
What are the key properties of 2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone?
2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone has a molecular weight of 606.54 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]-1-pyrimidin-4-ylethanone is sourced from PubChem (CID 159424077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).