3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile

C27H25F7N2O3S — CID 118218401

IUPAC3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCCCC3)C2)c1
InChIInChI=1S/C27H25F7N2O3S/c28-25(26(29,30)31,27(32,33)34)21-11-9-20(10-12-21)24(40(38,39)22-8-4-5-18(15-22)16-35)13-14-36(17-24)23(37)19-6-2-1-3-7-19/h4-5,8-12,15,19H,1-3,6-7,13-14,17H2
InChIKeyGFUYDPAMCKDDOO-UHFFFAOYSA-N
MW590.56 g/mol
LogP6.33
Rot. Bonds5

About 3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile

3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile (PubChem CID 118218401) has the molecular formula C27H25F7N2O3S and a molecular weight of 590.56 g/mol. Its IUPAC name is 3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile
PubChem CID118218401
Molecular FormulaC27H25F7N2O3S
Molecular Weight590.56 g/mol
Exact Mass590.15
IUPAC Name3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCCCC3)C2)c1
InChIInChI=1S/C27H25F7N2O3S/c28-25(26(29,30)31,27(32,33)34)21-11-9-20(10-12-21)24(40(38,39)22-8-4-5-18(15-22)16-35)13-14-36(17-24)23(37)19-6-2-1-3-7-19/h4-5,8-12,15,19H,1-3,6-7,13-14,17H2
InChIKeyGFUYDPAMCKDDOO-UHFFFAOYSA-N
XLogP6.33
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile (CID 118218401) is 3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCCCC3)C2)c1.
What is the InChIKey of 3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile?
The InChIKey is GFUYDPAMCKDDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F7N2O3S/c28-25(26(29,30)31,27(32,33)34)21-11-9-20(10-12-21)24(40(38,39)22-8-4-5-18(15-22)16-35)13-14-36(17-24)23(37)19-6-2-1-3-7-19/h4-5,8-12,15,19H,1-3,6-7,13-14,17H2.
What are the key properties of 3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile?
3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile has a molecular weight of 590.56 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexanecarbonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylbenzonitrile is sourced from PubChem (CID 118218401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).