(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C16H20F3N3O3S2 — CID 71819707

IUPAC(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESNC(S)C1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)CC1
InChIInChI=1S/C16H20F3N3O3S2/c17-16(18,19)10-3-1-2-4-12(10)27(24,25)9-7-11(21-8-9)13(23)22-15(5-6-15)14(20)26/h1-4,9,11,14,21,26H,5-8,20H2,(H,22,23)/t9-,11+,14?/m1/s1
InChIKeyLCFPRLYDIFMFQP-TZQLILQPSA-N
MW423.48 g/mol
LogP1.07
Rot. Bonds5

About (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 71819707) has the molecular formula C16H20F3N3O3S2 and a molecular weight of 423.48 g/mol. Its IUPAC name is (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID71819707
Molecular FormulaC16H20F3N3O3S2
Molecular Weight423.48 g/mol
Exact Mass423.09
IUPAC Name(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESNC(S)C1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)CC1
InChIInChI=1S/C16H20F3N3O3S2/c17-16(18,19)10-3-1-2-4-12(10)27(24,25)9-7-11(21-8-9)13(23)22-15(5-6-15)14(20)26/h1-4,9,11,14,21,26H,5-8,20H2,(H,22,23)/t9-,11+,14?/m1/s1
InChIKeyLCFPRLYDIFMFQP-TZQLILQPSA-N
XLogP1.07
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946224
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-(3-(trifluoromethyl)phenylsulfonyl)pyrrolidine-2-carboxamide
CID 71711362
N-(1,1-dioxothiolan-3-yl)-2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 5008392
(2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide
CID 78225550
(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71577053
N-((S,E)-5-Phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)pyrrolidine-2-carboxamide
CID 23643997
(2s,4r)-N-[1-(Iminomethyl)cyclopropyl]-4-[2-(Trifluoromethyl)phenyl]sulfonyl-Pyrrolidine-2-Carboxamide
CID 78225551
(2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 18774718
N-(1-Cyanocyclopropyl)-3-({[(2S)-5-oxopyrrolidin-2-YL]methyl}sulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)eth YL]-L-alaninamide
CID 6420189
N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 139033501
(2S)-N-cycloheptyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 11921014
(4R)-4-amino-N-ethyl-1-{[2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide
CID 56719231

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 71819707) is (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is NC(S)C1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2)CC1.
What is the InChIKey of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is LCFPRLYDIFMFQP-TZQLILQPSA-N. The full InChI is InChI=1S/C16H20F3N3O3S2/c17-16(18,19)10-3-1-2-4-12(10)27(24,25)9-7-11(21-8-9)13(23)22-15(5-6-15)14(20)26/h1-4,9,11,14,21,26H,5-8,20H2,(H,22,23)/t9-,11+,14?/m1/s1.
What are the key properties of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71819707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).