(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one

C20H16F7NO2 — CID 87608735

IUPAC(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one
SMILESO=C1NC[C@@H](c2ccccc2F)[C@@H]1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F7NO2/c21-17-4-2-1-3-14(17)15-8-28-18(29)16(15)10-30-9-11-5-12(19(22,23)24)7-13(6-11)20(25,26)27/h1-7,15-16H,8-10H2,(H,28,29)/t15-,16-/m0/s1
InChIKeyBCGUIDYPIBZNEE-HOTGVXAUSA-N
MW435.34 g/mol
LogP4.91
Rot. Bonds5

About (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one

(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one (PubChem CID 87608735) has the molecular formula C20H16F7NO2 and a molecular weight of 435.34 g/mol. Its IUPAC name is (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one
PubChem CID87608735
Molecular FormulaC20H16F7NO2
Molecular Weight435.34 g/mol
Exact Mass435.11
IUPAC Name(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one
SMILESO=C1NC[C@@H](c2ccccc2F)[C@@H]1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F7NO2/c21-17-4-2-1-3-14(17)15-8-28-18(29)16(15)10-30-9-11-5-12(19(22,23)24)7-13(6-11)20(25,26)27/h1-7,15-16H,8-10H2,(H,28,29)/t15-,16-/m0/s1
InChIKeyBCGUIDYPIBZNEE-HOTGVXAUSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one (CID 87608735) is (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one is O=C1NC[C@@H](c2ccccc2F)[C@@H]1COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one?
The InChIKey is BCGUIDYPIBZNEE-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H16F7NO2/c21-17-4-2-1-3-14(17)15-8-28-18(29)16(15)10-30-9-11-5-12(19(22,23)24)7-13(6-11)20(25,26)27/h1-7,15-16H,8-10H2,(H,28,29)/t15-,16-/m0/s1.
What are the key properties of (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one?
(3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one has a molecular weight of 435.34 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(2-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 87608735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).