N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine

C32H33F3N2 — CID 91504484

IUPACN-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine
SMILESC=Cc1cc(C(CC)CN(C)Cc2cccc(C3=NC=CC=CC3)c2)c2cccc(C(F)(F)F)c2c1C
InChIInChI=1S/C32H33F3N2/c1-5-24-19-28(27-14-11-15-29(32(33,34)35)31(27)22(24)3)25(6-2)21-37(4)20-23-12-10-13-26(18-23)30-16-8-7-9-17-36-30/h5,7-15,17-19,25H,1,6,16,20-21H2,2-4H3
InChIKeyQWMBBGBYFFFZAZ-UHFFFAOYSA-N
MW502.62 g/mol
LogP8.70
Rot. Bonds8

About N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine

N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine (PubChem CID 91504484) has the molecular formula C32H33F3N2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine
PubChem CID91504484
Molecular FormulaC32H33F3N2
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC NameN-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine
SMILESC=Cc1cc(C(CC)CN(C)Cc2cccc(C3=NC=CC=CC3)c2)c2cccc(C(F)(F)F)c2c1C
InChIInChI=1S/C32H33F3N2/c1-5-24-19-28(27-14-11-15-29(32(33,34)35)31(27)22(24)3)25(6-2)21-37(4)20-23-12-10-13-26(18-23)30-16-8-7-9-17-36-30/h5,7-15,17-19,25H,1,6,16,20-21H2,2-4H3
InChIKeyQWMBBGBYFFFZAZ-UHFFFAOYSA-N
XLogP8.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine?
The IUPAC name of N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine (CID 91504484) is N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine is C=Cc1cc(C(CC)CN(C)Cc2cccc(C3=NC=CC=CC3)c2)c2cccc(C(F)(F)F)c2c1C.
What is the InChIKey of N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine?
The InChIKey is QWMBBGBYFFFZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2/c1-5-24-19-28(27-14-11-15-29(32(33,34)35)31(27)22(24)3)25(6-2)21-37(4)20-23-12-10-13-26(18-23)30-16-8-7-9-17-36-30/h5,7-15,17-19,25H,1,6,16,20-21H2,2-4H3.
What are the key properties of N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine?
N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine has a molecular weight of 502.62 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3H-azepin-2-yl)phenyl]methyl]-2-[3-ethenyl-4-methyl-5-(trifluoromethyl)naphthalen-1-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 91504484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).