(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane

C23H25F6NO — CID 71583096

IUPAC(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane
SMILESCN1CCCC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C23H25F6NO/c1-30-10-6-5-9-21(15-30,18-7-3-2-4-8-18)16-31-14-17-11-19(22(24,25)26)13-20(12-17)23(27,28)29/h2-4,7-8,11-13H,5-6,9-10,14-16H2,1H3/t21-/m0/s1
InChIKeyFVMGZIMTEZPJGA-NRFANRHFSA-N
MW445.45 g/mol
LogP6.29
Rot. Bonds5

About (3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane

(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane (PubChem CID 71583096) has the molecular formula C23H25F6NO and a molecular weight of 445.45 g/mol. Its IUPAC name is (3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane.

Molecular Properties

Compound Name(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane
PubChem CID71583096
Molecular FormulaC23H25F6NO
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Name(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane
SMILESCN1CCCC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C23H25F6NO/c1-30-10-6-5-9-21(15-30,18-7-3-2-4-8-18)16-31-14-17-11-19(22(24,25)26)13-20(12-17)23(27,28)29/h2-4,7-8,11-13H,5-6,9-10,14-16H2,1H3/t21-/m0/s1
InChIKeyFVMGZIMTEZPJGA-NRFANRHFSA-N
XLogP6.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane?
The IUPAC name of (3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane (CID 71583096) is (3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane.
What is the SMILES notation for (3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane?
The canonical SMILES for (3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane is CN1CCCC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.
What is the InChIKey of (3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane?
The InChIKey is FVMGZIMTEZPJGA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25F6NO/c1-30-10-6-5-9-21(15-30,18-7-3-2-4-8-18)16-31-14-17-11-19(22(24,25)26)13-20(12-17)23(27,28)29/h2-4,7-8,11-13H,5-6,9-10,14-16H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane?
(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane has a molecular weight of 445.45 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane is sourced from PubChem (CID 71583096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).