(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide

C14H12F8N2O2 — CID 100620243

IUPAC(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1c(F)c(F)c(F)c(F)c1F)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H12F8N2O2/c1-5(24-3-2-13(26,4-24)14(20,21)22)12(25)23-11-9(18)7(16)6(15)8(17)10(11)19/h5,26H,2-4H2,1H3,(H,23,25)/t5-,13-/m0/s1
InChIKeyKJOKXSOJTHMZGQ-QSGQRGAGSA-N
MW392.25 g/mol
LogP2.71
Rot. Bonds3

About (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide

(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide (PubChem CID 100620243) has the molecular formula C14H12F8N2O2 and a molecular weight of 392.25 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide
PubChem CID100620243
Molecular FormulaC14H12F8N2O2
Molecular Weight392.25 g/mol
Exact Mass392.08
IUPAC Name(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1c(F)c(F)c(F)c(F)c1F)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H12F8N2O2/c1-5(24-3-2-13(26,4-24)14(20,21)22)12(25)23-11-9(18)7(16)6(15)8(17)10(11)19/h5,26H,2-4H2,1H3,(H,23,25)/t5-,13-/m0/s1
InChIKeyKJOKXSOJTHMZGQ-QSGQRGAGSA-N
XLogP2.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 121203240
(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 129429634
2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanamide
CID 136511709
1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-2-one
CID 126978498
N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propanamide
CID 103355524
(2R)-2-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 95785736
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2,6-diethylphenyl)propanamide
CID 120771521
1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708384
2-methoxy-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 113225588
2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 119333395
(2S)-N-(2,6-difluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430854
2-(2-azaspiro[5.5]undec-9-en-2-yl)-N-(2-fluorophenyl)propanamide
CID 86952160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide (CID 100620243) is (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide is C[C@@H](C(=O)Nc1c(F)c(F)c(F)c(F)c1F)N1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The InChIKey is KJOKXSOJTHMZGQ-QSGQRGAGSA-N. The full InChI is InChI=1S/C14H12F8N2O2/c1-5(24-3-2-13(26,4-24)14(20,21)22)12(25)23-11-9(18)7(16)6(15)8(17)10(11)19/h5,26H,2-4H2,1H3,(H,23,25)/t5-,13-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide has a molecular weight of 392.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide is sourced from PubChem (CID 100620243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).