2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile

C19H14F6N2O5S — CID 134378470

IUPAC2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CC(Oc2cc(F)c(F)c(F)c2)[C@](O)(CO)C1
InChIInChI=1S/C19H14F6N2O5S/c20-13-4-12(5-14(21)17(13)22)32-16-7-27(8-18(16,29)9-28)33(30,31)15-2-1-11(19(23,24)25)3-10(15)6-26/h1-5,16,28-29H,7-9H2/t16?,18-/m1/s1
InChIKeyHFXNXMCKTXAEEH-UHUGOGIASA-N
MW496.39 g/mol
LogP2.17
Rot. Bonds5

About 2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile

2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile (PubChem CID 134378470) has the molecular formula C19H14F6N2O5S and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
PubChem CID134378470
Molecular FormulaC19H14F6N2O5S
Molecular Weight496.39 g/mol
Exact Mass496.05
IUPAC Name2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CC(Oc2cc(F)c(F)c(F)c2)[C@](O)(CO)C1
InChIInChI=1S/C19H14F6N2O5S/c20-13-4-12(5-14(21)17(13)22)32-16-7-27(8-18(16,29)9-28)33(30,31)15-2-1-11(19(23,24)25)3-10(15)6-26/h1-5,16,28-29H,7-9H2/t16?,18-/m1/s1
InChIKeyHFXNXMCKTXAEEH-UHUGOGIASA-N
XLogP2.17
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile (CID 134378470) is 2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CC(Oc2cc(F)c(F)c(F)c2)[C@](O)(CO)C1.
What is the InChIKey of 2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is HFXNXMCKTXAEEH-UHUGOGIASA-N. The full InChI is InChI=1S/C19H14F6N2O5S/c20-13-4-12(5-14(21)17(13)22)32-16-7-27(8-18(16,29)9-28)33(30,31)15-2-1-11(19(23,24)25)3-10(15)6-26/h1-5,16,28-29H,7-9H2/t16?,18-/m1/s1.
What are the key properties of 2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 496.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134378470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).