(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane

C22H23F6NO — CID 11654898

IUPAC(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
SMILESFC(F)(F)c1cc(COC[C@]2(c3ccccc3)CCCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6NO/c23-21(24,25)18-11-16(12-19(13-18)22(26,27)28)14-30-15-20(7-4-9-29-10-8-20)17-5-2-1-3-6-17/h1-3,5-6,11-13,29H,4,7-10,14-15H2/t20-/m0/s1
InChIKeyQLXHEEVESGWCHN-FQEVSTJZSA-N
MW431.42 g/mol
LogP5.95
Rot. Bonds5

About (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane

(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane (PubChem CID 11654898) has the molecular formula C22H23F6NO and a molecular weight of 431.42 g/mol. Its IUPAC name is (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane.

Molecular Properties

Compound Name(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
PubChem CID11654898
Molecular FormulaC22H23F6NO
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
SMILESFC(F)(F)c1cc(COC[C@]2(c3ccccc3)CCCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6NO/c23-21(24,25)18-11-16(12-19(13-18)22(26,27)28)14-30-15-20(7-4-9-29-10-8-20)17-5-2-1-3-6-17/h1-3,5-6,11-13,29H,4,7-10,14-15H2/t20-/m0/s1
InChIKeyQLXHEEVESGWCHN-FQEVSTJZSA-N
XLogP5.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)aniline
CID 143563799
4-[[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24783931
4-[[3-(3,5-dibromophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24784705
4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 24785977
[3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]phenyl]methanol
CID 24784708
2-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 58993510
4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24783165
4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 143563810
2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine
CID 19960152
4-[[3-(4-methoxy-2,5-dimethylphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24784706
N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide
CID 143563762

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane?
The IUPAC name of (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane (CID 11654898) is (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane.
What is the SMILES notation for (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane?
The canonical SMILES for (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane is FC(F)(F)c1cc(COC[C@]2(c3ccccc3)CCCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane?
The InChIKey is QLXHEEVESGWCHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23F6NO/c23-21(24,25)18-11-16(12-19(13-18)22(26,27)28)14-30-15-20(7-4-9-29-10-8-20)17-5-2-1-3-6-17/h1-3,5-6,11-13,29H,4,7-10,14-15H2/t20-/m0/s1.
What are the key properties of (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane?
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane has a molecular weight of 431.42 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane is sourced from PubChem (CID 11654898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).