N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide

C25H29F3N4O5S — CID 78155031

IUPACN-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3OC(F)(F)F)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIInChI=1S/C25H29F3N4O5S/c26-25(27,28)37-19-6-2-3-7-20(19)38(35,36)17-14-18(21(33)30-23(16-29)8-9-23)32(15-17)22(34)24(10-11-24)31-12-4-1-5-13-31/h2-3,6-7,17-18H,1,4-5,8-15H2,(H,30,33)
InChIKeyBOLJCSNGTKUPGP-UHFFFAOYSA-N
MW554.59 g/mol
LogP2.52
Rot. Bonds7

About N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide

N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 78155031) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID78155031
Molecular FormulaC25H29F3N4O5S
Molecular Weight554.59 g/mol
Exact Mass554.18
IUPAC NameN-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3OC(F)(F)F)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIInChI=1S/C25H29F3N4O5S/c26-25(27,28)37-19-6-2-3-7-20(19)38(35,36)17-14-18(21(33)30-23(16-29)8-9-23)32(15-17)22(34)24(10-11-24)31-12-4-1-5-13-31/h2-3,6-7,17-18H,1,4-5,8-15H2,(H,30,33)
InChIKeyBOLJCSNGTKUPGP-UHFFFAOYSA-N
XLogP2.52
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 78155031) is N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3OC(F)(F)F)CN2C(=O)C2(N3CCCCC3)CC2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is BOLJCSNGTKUPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O5S/c26-25(27,28)37-19-6-2-3-7-20(19)38(35,36)17-14-18(21(33)30-23(16-29)8-9-23)32(15-17)22(34)24(10-11-24)31-12-4-1-5-13-31/h2-3,6-7,17-18H,1,4-5,8-15H2,(H,30,33).
What are the key properties of N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide?
N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 554.59 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 78155031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).