1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol

C39H69F3N2O — CID 123338032

IUPAC1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol
SMILESC=CCC1CCC(C(CC)CCC)N1C(N)C1CC(C(O)CC2CCC(CC3CCCC(C)CC3)C(C(F)(F)F)C2)CCC1C
InChIInChI=1S/C39H69F3N2O/c1-6-10-30(8-3)36-21-20-33(11-7-2)44(36)38(43)34-25-32(18-15-27(34)5)37(45)24-29-17-19-31(35(23-29)39(40,41)42)22-28-13-9-12-26(4)14-16-28/h7,26-38,45H,2,6,8-25,43H2,1,3-5H3
InChIKeyOKZDTWMQJVICJM-UHFFFAOYSA-N
MW638.99 g/mol
LogP10.51
Rot. Bonds13

About 1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol

1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol (PubChem CID 123338032) has the molecular formula C39H69F3N2O and a molecular weight of 638.99 g/mol. Its IUPAC name is 1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol.

Molecular Properties

Compound Name1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol
PubChem CID123338032
Molecular FormulaC39H69F3N2O
Molecular Weight638.99 g/mol
Exact Mass638.54
IUPAC Name1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol
SMILESC=CCC1CCC(C(CC)CCC)N1C(N)C1CC(C(O)CC2CCC(CC3CCCC(C)CC3)C(C(F)(F)F)C2)CCC1C
InChIInChI=1S/C39H69F3N2O/c1-6-10-30(8-3)36-21-20-33(11-7-2)44(36)38(43)34-25-32(18-15-27(34)5)37(45)24-29-17-19-31(35(23-29)39(40,41)42)22-28-13-9-12-26(4)14-16-28/h7,26-38,45H,2,6,8-25,43H2,1,3-5H3
InChIKeyOKZDTWMQJVICJM-UHFFFAOYSA-N
XLogP10.51
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.99
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The IUPAC name of 1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol (CID 123338032) is 1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol.
What is the SMILES notation for 1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The canonical SMILES for 1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol is C=CCC1CCC(C(CC)CCC)N1C(N)C1CC(C(O)CC2CCC(CC3CCCC(C)CC3)C(C(F)(F)F)C2)CCC1C.
What is the InChIKey of 1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
The InChIKey is OKZDTWMQJVICJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69F3N2O/c1-6-10-30(8-3)36-21-20-33(11-7-2)44(36)38(43)34-25-32(18-15-27(34)5)37(45)24-29-17-19-31(35(23-29)39(40,41)42)22-28-13-9-12-26(4)14-16-28/h7,26-38,45H,2,6,8-25,43H2,1,3-5H3.
What are the key properties of 1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol?
1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol has a molecular weight of 638.99 g/mol, XLogP of 10.51, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino-(2-hexan-3-yl-5-prop-2-enylpyrrolidin-1-yl)methyl]-4-methylcyclohexyl]-2-[4-[(4-methylcycloheptyl)methyl]-3-(trifluoromethyl)cyclohexyl]ethanol is sourced from PubChem (CID 123338032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).