1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol

C27H26F3NO2 — CID 22398612

IUPAC1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
SMILESCOc1c(C(C)(C)CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C27H26F3NO2/c1-25(2,22-13-12-18-8-4-5-10-21(18)24(22)33-3)17-26(32,27(28,29)30)16-19-14-15-31-23-11-7-6-9-20(19)23/h4-15,32H,16-17H2,1-3H3
InChIKeyKZFHKECQQKPSOW-UHFFFAOYSA-N
MW453.50 g/mol
LogP6.60
Rot. Bonds6

About 1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol

1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol (PubChem CID 22398612) has the molecular formula C27H26F3NO2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
PubChem CID22398612
Molecular FormulaC27H26F3NO2
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
SMILESCOc1c(C(C)(C)CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C27H26F3NO2/c1-25(2,22-13-12-18-8-4-5-10-21(18)24(22)33-3)17-26(32,27(28,29)30)16-19-14-15-31-23-11-7-6-9-20(19)23/h4-15,32H,16-17H2,1-3H3
InChIKeyKZFHKECQQKPSOW-UHFFFAOYSA-N
XLogP6.60
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol (CID 22398612) is 1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol is COc1c(C(C)(C)CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of 1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The InChIKey is KZFHKECQQKPSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO2/c1-25(2,22-13-12-18-8-4-5-10-21(18)24(22)33-3)17-26(32,27(28,29)30)16-19-14-15-31-23-11-7-6-9-20(19)23/h4-15,32H,16-17H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol has a molecular weight of 453.50 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol is sourced from PubChem (CID 22398612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).