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

C29H27F6N3O5S — CID 130366243

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C29H27F6N3O5S/c1-2-43-22-6-4-3-5-19(22)17-7-8-23(20(13-17)28(30,31)32)44(41,42)18-14-21(24(39)37-26(16-36)9-10-26)38(15-18)25(40)27(11-12-27)29(33,34)35/h3-8,13,18,21H,2,9-12,14-15H2,1H3,(H,37,39)/t18-,21+/m1/s1
InChIKeyRASADIIGILHVFC-NQIIRXRSSA-N
MW643.61 g/mol
LogP5.03
Rot. Bonds8

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

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366243) has the molecular formula C29H27F6N3O5S and a molecular weight of 643.61 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366243
Molecular FormulaC29H27F6N3O5S
Molecular Weight643.61 g/mol
Exact Mass643.16
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C29H27F6N3O5S/c1-2-43-22-6-4-3-5-19(22)17-7-8-23(20(13-17)28(30,31)32)44(41,42)18-14-21(24(39)37-26(16-36)9-10-26)38(15-18)25(40)27(11-12-27)29(33,34)35/h3-8,13,18,21H,2,9-12,14-15H2,1H3,(H,37,39)/t18-,21+/m1/s1
InChIKeyRASADIIGILHVFC-NQIIRXRSSA-N
XLogP5.03
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 55.03
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-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366243) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is CCOc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)c(C(F)(F)F)c1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is RASADIIGILHVFC-NQIIRXRSSA-N. The full InChI is InChI=1S/C29H27F6N3O5S/c1-2-43-22-6-4-3-5-19(22)17-7-8-23(20(13-17)28(30,31)32)44(41,42)18-14-21(24(39)37-26(16-36)9-10-26)38(15-18)25(40)27(11-12-27)29(33,34)35/h3-8,13,18,21H,2,9-12,14-15H2,1H3,(H,37,39)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 643.61 g/mol, XLogP of 5.03, 8 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-(2-ethoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).