N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide

C26H21F8N3O3S — CID 118218913

IUPACN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)c1cncnc1
InChIInChI=1S/C26H21F8N3O3S/c27-19-5-7-21(8-6-19)41(39,40)23(11-9-20(10-12-23)37-22(38)16-13-35-15-36-14-16)17-1-3-18(4-2-17)24(28,25(29,30)31)26(32,33)34/h1-8,13-15,20H,9-12H2,(H,37,38)
InChIKeyYLWXRIPZLYLZSV-UHFFFAOYSA-N
MW607.52 g/mol
LogP5.95
Rot. Bonds6

About N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide

N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide (PubChem CID 118218913) has the molecular formula C26H21F8N3O3S and a molecular weight of 607.52 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide
PubChem CID118218913
Molecular FormulaC26H21F8N3O3S
Molecular Weight607.52 g/mol
Exact Mass607.12
IUPAC NameN-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)c1cncnc1
InChIInChI=1S/C26H21F8N3O3S/c27-19-5-7-21(8-6-19)41(39,40)23(11-9-20(10-12-23)37-22(38)16-13-35-15-36-14-16)17-1-3-18(4-2-17)24(28,25(29,30)31)26(32,33)34/h1-8,13-15,20H,9-12H2,(H,37,38)
InChIKeyYLWXRIPZLYLZSV-UHFFFAOYSA-N
XLogP5.95
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methylcyclohexyl]pyridine-3-carboxamide
CID 123896223
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyridine-3-sulfonamide
CID 118218925
N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]pyridine-4-carboxamide
CID 118209345
1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide
CID 118218910
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 123180922
1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 144882080
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-methylcyclohexan-1-amine
CID 118209359
1-[4-[(1S,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclopentanecarbonyl]piperazin-1-yl]ethanone
CID 118220925
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-N-(oxan-4-ylmethyl)cyclohexane-1-carboxamide
CID 118218929
N-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutyl]-2-(2H-tetrazol-5-yl)acetamide
CID 118220847
1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 123424842
[4-(aminomethyl)cyclohexyl]-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 123340507

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide (CID 118218913) is N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide is O=C(NC1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1)c1cncnc1.
What is the InChIKey of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide?
The InChIKey is YLWXRIPZLYLZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F8N3O3S/c27-19-5-7-21(8-6-19)41(39,40)23(11-9-20(10-12-23)37-22(38)16-13-35-15-36-14-16)17-1-3-18(4-2-17)24(28,25(29,30)31)26(32,33)34/h1-8,13-15,20H,9-12H2,(H,37,38).
What are the key properties of N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide?
N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide has a molecular weight of 607.52 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118218913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).