1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide

C24H26F6N2O2 — CID 10239000

IUPAC1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide
SMILESC[C@@H](OCC1(c2ccccc2)CC(N)(C(=O)N(C)C)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F6N2O2/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)34-14-21(17-7-5-4-6-8-17)12-22(31,13-21)20(33)32(2)3/h4-11,15H,12-14,31H2,1-3H3/t15-,21?,22?/m1/s1
InChIKeyLQRDBJSVJUNPHC-IYJORBIASA-N
MW488.47 g/mol
LogP5.32
Rot. Bonds6

About 1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide

1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide (PubChem CID 10239000) has the molecular formula C24H26F6N2O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is 1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide
PubChem CID10239000
Molecular FormulaC24H26F6N2O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC Name1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide
SMILESC[C@@H](OCC1(c2ccccc2)CC(N)(C(=O)N(C)C)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F6N2O2/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)34-14-21(17-7-5-4-6-8-17)12-22(31,13-21)20(33)32(2)3/h4-11,15H,12-14,31H2,1-3H3/t15-,21?,22?/m1/s1
InChIKeyLQRDBJSVJUNPHC-IYJORBIASA-N
XLogP5.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide?
The IUPAC name of 1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide (CID 10239000) is 1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide?
The canonical SMILES for 1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide is C[C@@H](OCC1(c2ccccc2)CC(N)(C(=O)N(C)C)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide?
The InChIKey is LQRDBJSVJUNPHC-IYJORBIASA-N. The full InChI is InChI=1S/C24H26F6N2O2/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)34-14-21(17-7-5-4-6-8-17)12-22(31,13-21)20(33)32(2)3/h4-11,15H,12-14,31H2,1-3H3/t15-,21?,22?/m1/s1.
What are the key properties of 1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide?
1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N,N-dimethyl-3-phenylcyclobutane-1-carboxamide is sourced from PubChem (CID 10239000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).