1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol

C39H47F3N2O3 — CID 143201465

IUPAC1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol
SMILESCC.CC1(C)CC1.Cc1ccc(C(c2ccc(OC(F)(F)F)cc2)C2(O)CCN(Cc3ccc(Oc4ccccn4)cc3)CC2)cc1
InChIInChI=1S/C32H31F3N2O3.C5H10.C2H6/c1-23-5-9-25(10-6-23)30(26-11-15-28(16-12-26)40-32(33,34)35)31(38)17-20-37(21-18-31)22-24-7-13-27(14-8-24)39-29-4-2-3-19-36-29;1-5(2)3-4-5;1-2/h2-16,19,30,38H,17-18,20-22H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeyJWOZGWKDWXQIFA-UHFFFAOYSA-N
MW648.81 g/mol
LogP10.07
Rot. Bonds8

About 1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol

1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol (PubChem CID 143201465) has the molecular formula C39H47F3N2O3 and a molecular weight of 648.81 g/mol. Its IUPAC name is 1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol
PubChem CID143201465
Molecular FormulaC39H47F3N2O3
Molecular Weight648.81 g/mol
Exact Mass648.35
IUPAC Name1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol
SMILESCC.CC1(C)CC1.Cc1ccc(C(c2ccc(OC(F)(F)F)cc2)C2(O)CCN(Cc3ccc(Oc4ccccn4)cc3)CC2)cc1
InChIInChI=1S/C32H31F3N2O3.C5H10.C2H6/c1-23-5-9-25(10-6-23)30(26-11-15-28(16-12-26)40-32(33,34)35)31(38)17-20-37(21-18-31)22-24-7-13-27(14-8-24)39-29-4-2-3-19-36-29;1-5(2)3-4-5;1-2/h2-16,19,30,38H,17-18,20-22H2,1H3;3-4H2,1-2H3;1-2H3
InChIKeyJWOZGWKDWXQIFA-UHFFFAOYSA-N
XLogP10.07
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol?
The IUPAC name of 1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol (CID 143201465) is 1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol is CC.CC1(C)CC1.Cc1ccc(C(c2ccc(OC(F)(F)F)cc2)C2(O)CCN(Cc3ccc(Oc4ccccn4)cc3)CC2)cc1.
What is the InChIKey of 1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol?
The InChIKey is JWOZGWKDWXQIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N2O3.C5H10.C2H6/c1-23-5-9-25(10-6-23)30(26-11-15-28(16-12-26)40-32(33,34)35)31(38)17-20-37(21-18-31)22-24-7-13-27(14-8-24)39-29-4-2-3-19-36-29;1-5(2)3-4-5;1-2/h2-16,19,30,38H,17-18,20-22H2,1H3;3-4H2,1-2H3;1-2H3.
What are the key properties of 1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol?
1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol has a molecular weight of 648.81 g/mol, XLogP of 10.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclopropane;ethane;4-[(4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 143201465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).