1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

C19H16F6N2O — CID 158966559

IUPAC1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cn1)[C@H]1CCCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F6N2O/c20-18(21,22)12-4-7-15(8-5-12)27-9-1-2-16(27)17(28)10-14-6-3-13(11-26-14)19(23,24)25/h3-8,11,16H,1-2,9-10H2/t16-/m1/s1
InChIKeyYQYIRNFZTQPROG-MRXNPFEDSA-N
MW402.34 g/mol
LogP4.90
Rot. Bonds4

About 1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 158966559) has the molecular formula C19H16F6N2O and a molecular weight of 402.34 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID158966559
Molecular FormulaC19H16F6N2O
Molecular Weight402.34 g/mol
Exact Mass402.12
IUPAC Name1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cn1)[C@H]1CCCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F6N2O/c20-18(21,22)12-4-7-15(8-5-12)27-9-1-2-16(27)17(28)10-14-6-3-13(11-26-14)19(23,24)25/h3-8,11,16H,1-2,9-10H2/t16-/m1/s1
InChIKeyYQYIRNFZTQPROG-MRXNPFEDSA-N
XLogP4.90
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 158966559) is 1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cn1)[C@H]1CCCN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is YQYIRNFZTQPROG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16F6N2O/c20-18(21,22)12-4-7-15(8-5-12)27-9-1-2-16(27)17(28)10-14-6-3-13(11-26-14)19(23,24)25/h3-8,11,16H,1-2,9-10H2/t16-/m1/s1.
What are the key properties of 1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 402.34 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 158966559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).