3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one

C25H19F6NO2 — CID 22153191

IUPAC3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
SMILESCOc1cccc2cc(C)c(C(F)(F)F)c(C3CC(N)=C(c4cccc(C(F)(F)F)c4)C3=O)c12
InChIInChI=1S/C25H19F6NO2/c1-12-9-13-6-4-8-18(34-2)20(13)21(22(12)25(29,30)31)16-11-17(32)19(23(16)33)14-5-3-7-15(10-14)24(26,27)28/h3-10,16H,11,32H2,1-2H3
InChIKeyDTBKOBXTCVFJLE-UHFFFAOYSA-N
MW479.42 g/mol
LogP6.62
Rot. Bonds3

About 3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one

3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one (PubChem CID 22153191) has the molecular formula C25H19F6NO2 and a molecular weight of 479.42 g/mol. Its IUPAC name is 3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
PubChem CID22153191
Molecular FormulaC25H19F6NO2
Molecular Weight479.42 g/mol
Exact Mass479.13
IUPAC Name3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
SMILESCOc1cccc2cc(C)c(C(F)(F)F)c(C3CC(N)=C(c4cccc(C(F)(F)F)c4)C3=O)c12
InChIInChI=1S/C25H19F6NO2/c1-12-9-13-6-4-8-18(34-2)20(13)21(22(12)25(29,30)31)16-11-17(32)19(23(16)33)14-5-3-7-15(10-14)24(26,27)28/h3-10,16H,11,32H2,1-2H3
InChIKeyDTBKOBXTCVFJLE-UHFFFAOYSA-N
XLogP6.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 88666373
CID 88666373
3-amino-5-(fluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153066
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
CID 23316030
3-(ethylamino)-5-naphthalen-1-yl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153157
1-methoxy-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 119024630
[2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid
CID 123757639
6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one
CID 2799160
4-chloro-2-methoxy-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627944
5-amino-2-(1-phenylethyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 70456358
5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153223
4-methoxy-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134628417

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The IUPAC name of 3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one (CID 22153191) is 3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one is COc1cccc2cc(C)c(C(F)(F)F)c(C3CC(N)=C(c4cccc(C(F)(F)F)c4)C3=O)c12.
What is the InChIKey of 3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The InChIKey is DTBKOBXTCVFJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6NO2/c1-12-9-13-6-4-8-18(34-2)20(13)21(22(12)25(29,30)31)16-11-17(32)19(23(16)33)14-5-3-7-15(10-14)24(26,27)28/h3-10,16H,11,32H2,1-2H3.
What are the key properties of 3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one has a molecular weight of 479.42 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[8-methoxy-3-methyl-2-(trifluoromethyl)naphthalen-1-yl]-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one is sourced from PubChem (CID 22153191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).