(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C25H29F3N4O4S — CID 71711362

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIInChI=1S/C25H29F3N4O4S/c26-25(27,28)17-5-4-6-18(13-17)37(35,36)19-14-20(21(33)30-23(16-29)7-8-23)32(15-19)22(34)24(9-10-24)31-11-2-1-3-12-31/h4-6,13,19-20H,1-3,7-12,14-15H2,(H,30,33)/t19-,20+/m1/s1
InChIKeyLMLXIBJIDXADKU-UXHICEINSA-N
MW538.59 g/mol
LogP2.64
Rot. Bonds6

About (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 71711362) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID71711362
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIInChI=1S/C25H29F3N4O4S/c26-25(27,28)17-5-4-6-18(13-17)37(35,36)19-14-20(21(33)30-23(16-29)7-8-23)32(15-19)22(34)24(9-10-24)31-11-2-1-3-12-31/h4-6,13,19-20H,1-3,7-12,14-15H2,(H,30,33)/t19-,20+/m1/s1
InChIKeyLMLXIBJIDXADKU-UXHICEINSA-N
XLogP2.64
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 52.64
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)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 71711362) is (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3cccc(C(F)(F)F)c3)CN2C(=O)C2(N3CCCCC3)CC2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is LMLXIBJIDXADKU-UXHICEINSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c26-25(27,28)17-5-4-6-18(13-17)37(35,36)19-14-20(21(33)30-23(16-29)7-8-23)32(15-19)22(34)24(9-10-24)31-11-2-1-3-12-31/h4-6,13,19-20H,1-3,7-12,14-15H2,(H,30,33)/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 2.64, 6 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)-1-(1-piperidin-1-ylcyclopropanecarbonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71711362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).