[3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone

C20H13ClF9NO — CID 123322517

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC(c2cc(C(F)(F)F)ccc2Cl)N1
InChIInChI=1S/C20H13ClF9NO/c21-14-2-1-10(18(22,23)24)8-13(14)15-3-4-16(31-15)17(32)9-5-11(19(25,26)27)7-12(6-9)20(28,29)30/h1-2,5-8,15-16,31H,3-4H2
InChIKeyYVBFLDKHKXGFTE-UHFFFAOYSA-N
MW489.77 g/mol
LogP7.07
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone (PubChem CID 123322517) has the molecular formula C20H13ClF9NO and a molecular weight of 489.77 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone
PubChem CID123322517
Molecular FormulaC20H13ClF9NO
Molecular Weight489.77 g/mol
Exact Mass489.05
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC(c2cc(C(F)(F)F)ccc2Cl)N1
InChIInChI=1S/C20H13ClF9NO/c21-14-2-1-10(18(22,23)24)8-13(14)15-3-4-16(31-15)17(32)9-5-11(19(25,26)27)7-12(6-9)20(28,29)30/h1-2,5-8,15-16,31H,3-4H2
InChIKeyYVBFLDKHKXGFTE-UHFFFAOYSA-N
XLogP7.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.77
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone (CID 123322517) is [3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC(c2cc(C(F)(F)F)ccc2Cl)N1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone?
The InChIKey is YVBFLDKHKXGFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF9NO/c21-14-2-1-10(18(22,23)24)8-13(14)15-3-4-16(31-15)17(32)9-5-11(19(25,26)27)7-12(6-9)20(28,29)30/h1-2,5-8,15-16,31H,3-4H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone has a molecular weight of 489.77 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 123322517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).