[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol

C20H14F12N2O — CID 87160620

IUPAC[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol
SMILESOCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1C(F)(F)F
InChIInChI=1S/C20H14F12N2O/c21-17(22,23)12-5-11(6-13(7-12)18(24,25)26)16(20(30,31)32)3-4-34(9-16)14-2-1-10(8-35)15(33-14)19(27,28)29/h1-2,5-7,35H,3-4,8-9H2
InChIKeyIRVKVYZFICKODK-UHFFFAOYSA-N
MW526.32 g/mol
LogP6.34
Rot. Bonds3

About [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol

[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 87160620) has the molecular formula C20H14F12N2O and a molecular weight of 526.32 g/mol. Its IUPAC name is [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID87160620
Molecular FormulaC20H14F12N2O
Molecular Weight526.32 g/mol
Exact Mass526.09
IUPAC Name[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol
SMILESOCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1C(F)(F)F
InChIInChI=1S/C20H14F12N2O/c21-17(22,23)12-5-11(6-13(7-12)18(24,25)26)16(20(30,31)32)3-4-34(9-16)14-2-1-10(8-35)15(33-14)19(27,28)29/h1-2,5-7,35H,3-4,8-9H2
InChIKeyIRVKVYZFICKODK-UHFFFAOYSA-N
XLogP6.34
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.32
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol (CID 87160620) is [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol is OCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1C(F)(F)F.
What is the InChIKey of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is IRVKVYZFICKODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F12N2O/c21-17(22,23)12-5-11(6-13(7-12)18(24,25)26)16(20(30,31)32)3-4-34(9-16)14-2-1-10(8-35)15(33-14)19(27,28)29/h1-2,5-7,35H,3-4,8-9H2.
What are the key properties of [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol?
[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 526.32 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 87160620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).