(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C25H25F6N3O5S — CID 130366169

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OC4CCC4)cc3C(F)(F)F)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H25F6N3O5S/c26-24(27,28)17-10-15(39-14-2-1-3-14)4-5-19(17)40(37,38)16-11-18(20(35)33-22(13-32)6-7-22)34(12-16)21(36)23(8-9-23)25(29,30)31/h4-5,10,14,16,18H,1-3,6-9,11-12H2,(H,33,35)/t16-,18+/m1/s1
InChIKeyQOJHHHHYFCVUES-AEFFLSMTSA-N
MW593.55 g/mol
LogP3.89
Rot. Bonds7

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366169) has the molecular formula C25H25F6N3O5S and a molecular weight of 593.55 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366169
Molecular FormulaC25H25F6N3O5S
Molecular Weight593.55 g/mol
Exact Mass593.14
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OC4CCC4)cc3C(F)(F)F)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H25F6N3O5S/c26-24(27,28)17-10-15(39-14-2-1-3-14)4-5-19(17)40(37,38)16-11-18(20(35)33-22(13-32)6-7-22)34(12-16)21(36)23(8-9-23)25(29,30)31/h4-5,10,14,16,18H,1-3,6-9,11-12H2,(H,33,35)/t16-,18+/m1/s1
InChIKeyQOJHHHHYFCVUES-AEFFLSMTSA-N
XLogP3.89
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366169) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OC4CCC4)cc3C(F)(F)F)CN2C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is QOJHHHHYFCVUES-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H25F6N3O5S/c26-24(27,28)17-10-15(39-14-2-1-3-14)4-5-19(17)40(37,38)16-11-18(20(35)33-22(13-32)6-7-22)34(12-16)21(36)23(8-9-23)25(29,30)31/h4-5,10,14,16,18H,1-3,6-9,11-12H2,(H,33,35)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 593.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-cyclobutyloxy-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).