6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one

C27H23F6NO3 — CID 155703879

IUPAC6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESNC(O)c1ccc(COc2ccc3c(c2)CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C27H23F6NO3/c28-26(29,30)20-10-16(11-21(13-20)27(31,32)33)9-19-6-5-18-12-22(7-8-23(18)24(19)35)37-14-15-1-3-17(4-2-15)25(34)36/h1-4,7-8,10-13,19,25,36H,5-6,9,14,34H2
InChIKeySFQTWCWQFMFJAY-UHFFFAOYSA-N
MW523.47 g/mol
LogP6.24
Rot. Bonds6

About 6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one

6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 155703879) has the molecular formula C27H23F6NO3 and a molecular weight of 523.47 g/mol. Its IUPAC name is 6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID155703879
Molecular FormulaC27H23F6NO3
Molecular Weight523.47 g/mol
Exact Mass523.16
IUPAC Name6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESNC(O)c1ccc(COc2ccc3c(c2)CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C27H23F6NO3/c28-26(29,30)20-10-16(11-21(13-20)27(31,32)33)9-19-6-5-18-12-22(7-8-23(18)24(19)35)37-14-15-1-3-17(4-2-15)25(34)36/h1-4,7-8,10-13,19,25,36H,5-6,9,14,34H2
InChIKeySFQTWCWQFMFJAY-UHFFFAOYSA-N
XLogP6.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[(4-propanoylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 164960060
methyl 2-amino-3-(1-oxo-6-phenylmethoxy-3,4-dihydro-2H-naphthalen-2-yl)propanoate
CID 163741476
N-(2-amino-4-fluorocyclohexa-1,3-dien-5-yn-1-yl)-4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-oxo-2,3-dihydroinden-5-yl]oxymethyl]benzamide
CID 162618825
4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid
CID 155168272
6-hydroxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 11623142
8-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]amino]-8-oxooctanoic acid;N-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]-8-oxodecanamide
CID 165055721
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]phenyl]prop-2-enoic acid
CID 155168308
ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 86653863
2-[1-oxo-6-(pyrimidin-5-ylmethoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetaldehyde
CID 141005513
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-[(4-bromophenyl)methoxy]-3,4-dihydronaphthalen-1-one;(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 164993394
4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107683179

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 155703879) is 6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one is NC(O)c1ccc(COc2ccc3c(c2)CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.
What is the InChIKey of 6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SFQTWCWQFMFJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NO3/c28-26(29,30)20-10-16(11-21(13-20)27(31,32)33)9-19-6-5-18-12-22(7-8-23(18)24(19)35)37-14-15-1-3-17(4-2-15)25(34)36/h1-4,7-8,10-13,19,25,36H,5-6,9,14,34H2.
What are the key properties of 6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 523.47 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[amino(hydroxy)methyl]phenyl]methoxy]-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 155703879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).