N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide

C25H19F8N3O3S — CID 118220966

IUPACN-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide
SMILESO=C(Cc1cncnc1)NC1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H19F8N3O3S/c26-18-5-7-20(8-6-18)40(38,39)22(10-19(11-22)36-21(37)9-15-12-34-14-35-13-15)16-1-3-17(4-2-16)23(27,24(28,29)30)25(31,32)33/h1-8,12-14,19H,9-11H2,(H,36,37)
InChIKeyJHPNXJOQDNXRTA-UHFFFAOYSA-N
MW593.50 g/mol
LogP5.10
Rot. Bonds7

About N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide

N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide (PubChem CID 118220966) has the molecular formula C25H19F8N3O3S and a molecular weight of 593.50 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide
PubChem CID118220966
Molecular FormulaC25H19F8N3O3S
Molecular Weight593.50 g/mol
Exact Mass593.10
IUPAC NameN-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide
SMILESO=C(Cc1cncnc1)NC1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H19F8N3O3S/c26-18-5-7-20(8-6-18)40(38,39)22(10-19(11-22)36-21(37)9-15-12-34-14-35-13-15)16-1-3-17(4-2-16)23(27,24(28,29)30)25(31,32)33/h1-8,12-14,19H,9-11H2,(H,36,37)
InChIKeyJHPNXJOQDNXRTA-UHFFFAOYSA-N
XLogP5.10
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-[(3S)-2-oxopyrrolidin-3-yl]biphenyl-2-sulfonamide
CID 90312772
1-{[4'-(2-Aminopyrimidin-5-yl)-3'-fluorobiphenyl-2-yl]sulfonyl}cyclopentanecarboxamide
CID 90312940
1-((4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-[1,1'-biphenyl]-2-yl)sulfonyl)piperidine-4-carboxamide
CID 90313270
1-{[4'-(2-Aminopyrimidin-5-yl)-3'-fluorobiphenyl-2-yl]sulfonyl}-N-methylazetidine-3-carboxamide
CID 90313492
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopiperidin-3-yl]benzenesulfonamide
CID 90313633
4-{[4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-4-(trifluoromethyl)biphenyl-2-yl]sulfonyl}piperazin-2-one
CID 90313637
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3R)-2-oxopiperidin-3-yl]benzenesulfonamide
CID 90313781
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 90314059
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 90314834
US11236046, Example 56
CID 118007938
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118007946
US11236046, Example 68
CID 118008312

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide?
The IUPAC name of N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide (CID 118220966) is N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide is O=C(Cc1cncnc1)NC1CC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide?
The InChIKey is JHPNXJOQDNXRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F8N3O3S/c26-18-5-7-20(8-6-18)40(38,39)22(10-19(11-22)36-21(37)9-15-12-34-14-35-13-15)16-1-3-17(4-2-16)23(27,24(28,29)30)25(31,32)33/h1-8,12-14,19H,9-11H2,(H,36,37).
What are the key properties of N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide?
N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide has a molecular weight of 593.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 118220966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).